N-(3,5-dichloro-4-pyridinyl)-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide

C19H16Cl2N4O3S — CID 142592660

IUPACN-(3,5-dichloro-4-pyridinyl)-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(SC)ncc2C(=O)Nc2c(Cl)cncc2Cl)cc1OC
InChIInChI=1S/C19H16Cl2N4O3S/c1-27-14-5-4-10(6-15(14)28-2)16-11(7-23-19(25-16)29-3)18(26)24-17-12(20)8-22-9-13(17)21/h4-9H,1-3H3,(H,22,24,26)
InChIKeyUAPPBABBVUVLDL-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.84
Rot. Bonds6

About N-(3,5-dichloro-4-pyridinyl)-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide

N-(3,5-dichloro-4-pyridinyl)-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 142592660) has the molecular formula C19H16Cl2N4O3S and a molecular weight of 451.34 g/mol. Its IUPAC name is N-(3,5-dichloro-4-pyridinyl)-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-pyridinyl)-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID142592660
Molecular FormulaC19H16Cl2N4O3S
Molecular Weight451.34 g/mol
Exact Mass450.03
IUPAC NameN-(3,5-dichloro-4-pyridinyl)-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(SC)ncc2C(=O)Nc2c(Cl)cncc2Cl)cc1OC
InChIInChI=1S/C19H16Cl2N4O3S/c1-27-14-5-4-10(6-15(14)28-2)16-11(7-23-19(25-16)29-3)18(26)24-17-12(20)8-22-9-13(17)21/h4-9H,1-3H3,(H,22,24,26)
InChIKeyUAPPBABBVUVLDL-UHFFFAOYSA-N
XLogP4.84
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-pyridinyl)-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(3,5-dichloro-4-pyridinyl)-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide (CID 142592660) is N-(3,5-dichloro-4-pyridinyl)-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,5-dichloro-4-pyridinyl)-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(3,5-dichloro-4-pyridinyl)-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide is COc1ccc(-c2nc(SC)ncc2C(=O)Nc2c(Cl)cncc2Cl)cc1OC.
What is the InChIKey of N-(3,5-dichloro-4-pyridinyl)-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is UAPPBABBVUVLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3S/c1-27-14-5-4-10(6-15(14)28-2)16-11(7-23-19(25-16)29-3)18(26)24-17-12(20)8-22-9-13(17)21/h4-9H,1-3H3,(H,22,24,26).
What are the key properties of N-(3,5-dichloro-4-pyridinyl)-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide?
N-(3,5-dichloro-4-pyridinyl)-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 451.34 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-pyridinyl)-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 142592660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).