(4-methoxycyclohexyl)methyl methanesulfonate;bis(3-[(4-methoxycyclohexyl)methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione);1-methylpyrido[2,3-d]pyrimidine-2,4-dione

C49H67N9O12S — CID 162004796

IUPAC(4-methoxycyclohexyl)methyl methanesulfonate;bis(3-[(4-methoxycyclohexyl)methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione);1-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOC1CCC(COS(C)(=O)=O)CC1.COC1CCC(Cn2c(=O)c3cccnc3n(C)c2=O)CC1.COC1CCC(Cn2c(=O)c3cccnc3n(C)c2=O)CC1.Cn1c(=O)[nH]c(=O)c2cccnc21
InChIInChI=1S/2C16H21N3O3.C9H18O4S.C8H7N3O2/c2*1-18-14-13(4-3-9-17-14)15(20)19(16(18)21)10-11-5-7-12(22-2)8-6-11;1-12-9-5-3-8(4-6-9)7-13-14(2,10)11;1-11-6-5(3-2-4-9-6)7(12)10-8(11)13/h2*3-4,9,11-12H,5-8,10H2,1-2H3;8-9H,3-7H2,1-2H3;2-4H,1H3,(H,10,12,13)
InChIKeyYSROGJOXWRIUAO-UHFFFAOYSA-N
MW1006.19 g/mol
LogP3.39
Rot. Bonds10

About (4-methoxycyclohexyl)methyl methanesulfonate;bis(3-[(4-methoxycyclohexyl)methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione);1-methylpyrido[2,3-d]pyrimidine-2,4-dione

(4-methoxycyclohexyl)methyl methanesulfonate;bis(3-[(4-methoxycyclohexyl)methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione);1-methylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 162004796) has the molecular formula C49H67N9O12S and a molecular weight of 1006.19 g/mol. Its IUPAC name is (4-methoxycyclohexyl)methyl methanesulfonate;bis(3-[(4-methoxycyclohexyl)methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione);1-methylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4-methoxycyclohexyl)methyl methanesulfonate;bis(3-[(4-methoxycyclohexyl)methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione);1-methylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID162004796
Molecular FormulaC49H67N9O12S
Molecular Weight1006.19 g/mol
Exact Mass1005.46
IUPAC Name(4-methoxycyclohexyl)methyl methanesulfonate;bis(3-[(4-methoxycyclohexyl)methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione);1-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOC1CCC(COS(C)(=O)=O)CC1.COC1CCC(Cn2c(=O)c3cccnc3n(C)c2=O)CC1.COC1CCC(Cn2c(=O)c3cccnc3n(C)c2=O)CC1.Cn1c(=O)[nH]c(=O)c2cccnc21
InChIInChI=1S/2C16H21N3O3.C9H18O4S.C8H7N3O2/c2*1-18-14-13(4-3-9-17-14)15(20)19(16(18)21)10-11-5-7-12(22-2)8-6-11;1-12-9-5-3-8(4-6-9)7-13-14(2,10)11;1-11-6-5(3-2-4-9-6)7(12)10-8(11)13/h2*3-4,9,11-12H,5-8,10H2,1-2H3;8-9H,3-7H2,1-2H3;2-4H,1H3,(H,10,12,13)
InChIKeyYSROGJOXWRIUAO-UHFFFAOYSA-N
XLogP3.39
TPSA252.59 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.19
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl)methyl methanesulfonate;bis(3-[(4-methoxycyclohexyl)methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione);1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of (4-methoxycyclohexyl)methyl methanesulfonate;bis(3-[(4-methoxycyclohexyl)methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione);1-methylpyrido[2,3-d]pyrimidine-2,4-dione (CID 162004796) is (4-methoxycyclohexyl)methyl methanesulfonate;bis(3-[(4-methoxycyclohexyl)methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione);1-methylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4-methoxycyclohexyl)methyl methanesulfonate;bis(3-[(4-methoxycyclohexyl)methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione);1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for (4-methoxycyclohexyl)methyl methanesulfonate;bis(3-[(4-methoxycyclohexyl)methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione);1-methylpyrido[2,3-d]pyrimidine-2,4-dione is COC1CCC(COS(C)(=O)=O)CC1.COC1CCC(Cn2c(=O)c3cccnc3n(C)c2=O)CC1.COC1CCC(Cn2c(=O)c3cccnc3n(C)c2=O)CC1.Cn1c(=O)[nH]c(=O)c2cccnc21.
What is the InChIKey of (4-methoxycyclohexyl)methyl methanesulfonate;bis(3-[(4-methoxycyclohexyl)methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione);1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is YSROGJOXWRIUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H21N3O3.C9H18O4S.C8H7N3O2/c2*1-18-14-13(4-3-9-17-14)15(20)19(16(18)21)10-11-5-7-12(22-2)8-6-11;1-12-9-5-3-8(4-6-9)7-13-14(2,10)11;1-11-6-5(3-2-4-9-6)7(12)10-8(11)13/h2*3-4,9,11-12H,5-8,10H2,1-2H3;8-9H,3-7H2,1-2H3;2-4H,1H3,(H,10,12,13).
What are the key properties of (4-methoxycyclohexyl)methyl methanesulfonate;bis(3-[(4-methoxycyclohexyl)methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione);1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
(4-methoxycyclohexyl)methyl methanesulfonate;bis(3-[(4-methoxycyclohexyl)methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione);1-methylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 1006.19 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexyl)methyl methanesulfonate;bis(3-[(4-methoxycyclohexyl)methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione);1-methylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162004796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).