2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile

C61H60Cl4N10O12S — CID 158175523

IUPAC2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(C)nc(Cl)c2)c1.Cc1cc(C(=O)O)cc(Cl)n1.Cc1cc(CO)cc(Cl)n1.Cc1cc(COS(C)(=O)=O)cc(Cl)n1
InChIInChI=1S/C23H21ClN4O3.C16H15N3O3.C8H10ClNO3S.C7H6ClNO2.C7H8ClNO/c1-12(2)19-20(21(29)17-6-13(3)5-15(8-17)10-25)28(23(31)27-22(19)30)11-16-7-14(4)26-18(24)9-16;1-8(2)12-13(18-16(22)19-15(12)21)14(20)11-5-9(3)4-10(6-11)7-17;1-6-3-7(4-8(9)10-6)5-13-14(2,11)12;1-4-2-5(7(10)11)3-6(8)9-4;1-5-2-6(4-10)3-7(8)9-5/h5-9,12H,11H2,1-4H3,(H,27,30,31);4-6,8H,1-3H3,(H2,18,19,21,22);3-4H,5H2,1-2H3;2-3H,1H3,(H,10,11);2-3,10H,4H2,1H3
InChIKeyFXYJWFKJGTVROM-UHFFFAOYSA-N
MW1299.09 g/mol
LogP9.87
Rot. Bonds13

About 2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile

2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile (PubChem CID 158175523) has the molecular formula C61H60Cl4N10O12S and a molecular weight of 1299.09 g/mol. Its IUPAC name is 2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile
PubChem CID158175523
Molecular FormulaC61H60Cl4N10O12S
Molecular Weight1299.09 g/mol
Exact Mass1296.29
IUPAC Name2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(C)nc(Cl)c2)c1.Cc1cc(C(=O)O)cc(Cl)n1.Cc1cc(CO)cc(Cl)n1.Cc1cc(COS(C)(=O)=O)cc(Cl)n1
InChIInChI=1S/C23H21ClN4O3.C16H15N3O3.C8H10ClNO3S.C7H6ClNO2.C7H8ClNO/c1-12(2)19-20(21(29)17-6-13(3)5-15(8-17)10-25)28(23(31)27-22(19)30)11-16-7-14(4)26-18(24)9-16;1-8(2)12-13(18-16(22)19-15(12)21)14(20)11-5-9(3)4-10(6-11)7-17;1-6-3-7(4-8(9)10-6)5-13-14(2,11)12;1-4-2-5(7(10)11)3-6(8)9-4;1-5-2-6(4-10)3-7(8)9-5/h5-9,12H,11H2,1-4H3,(H,27,30,31);4-6,8H,1-3H3,(H2,18,19,21,22);3-4H,5H2,1-2H3;2-3H,1H3,(H,10,11);2-3,10H,4H2,1H3
InChIKeyFXYJWFKJGTVROM-UHFFFAOYSA-N
XLogP9.87
TPSA354.76 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.09
LogP ≤ 59.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile?
The IUPAC name of 2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile (CID 158175523) is 2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile.
What is the SMILES notation for 2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile?
The canonical SMILES for 2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile is Cc1cc(C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(C)nc(Cl)c2)c1.Cc1cc(C(=O)O)cc(Cl)n1.Cc1cc(CO)cc(Cl)n1.Cc1cc(COS(C)(=O)=O)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile?
The InChIKey is FXYJWFKJGTVROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3.C16H15N3O3.C8H10ClNO3S.C7H6ClNO2.C7H8ClNO/c1-12(2)19-20(21(29)17-6-13(3)5-15(8-17)10-25)28(23(31)27-22(19)30)11-16-7-14(4)26-18(24)9-16;1-8(2)12-13(18-16(22)19-15(12)21)14(20)11-5-9(3)4-10(6-11)7-17;1-6-3-7(4-8(9)10-6)5-13-14(2,11)12;1-4-2-5(7(10)11)3-6(8)9-4;1-5-2-6(4-10)3-7(8)9-5/h5-9,12H,11H2,1-4H3,(H,27,30,31);4-6,8H,1-3H3,(H2,18,19,21,22);3-4H,5H2,1-2H3;2-3H,1H3,(H,10,11);2-3,10H,4H2,1H3.
What are the key properties of 2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile?
2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile has a molecular weight of 1299.09 g/mol, XLogP of 9.87, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile is sourced from PubChem (CID 158175523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).