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

C22H23N3O5S — CID 142592648

IUPACN,4-bis(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(SC)nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H23N3O5S/c1-27-16-8-6-13(10-18(16)29-3)20-15(12-23-22(25-20)31-5)21(26)24-14-7-9-17(28-2)19(11-14)30-4/h6-12H,1-5H3,(H,24,26)
InChIKeyBGDLOKQZIKRXOD-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.15
Rot. Bonds8

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

N,4-bis(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 142592648) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N,4-bis(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN,4-bis(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID142592648
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC NameN,4-bis(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(SC)nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H23N3O5S/c1-27-16-8-6-13(10-18(16)29-3)20-15(12-23-22(25-20)31-5)21(26)24-14-7-9-17(28-2)19(11-14)30-4/h6-12H,1-5H3,(H,24,26)
InChIKeyBGDLOKQZIKRXOD-UHFFFAOYSA-N
XLogP4.15
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-Amino-phenyl)-4-{[4-(3,4-dimethoxy-phenyl)-pyrimidin-2-ylamino]-methyl}-benzamide
CID 10004160
2-(3,4-dimethoxy-phenylamino)-9-iodo-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one
CID 56946380
2-(3,4-Dimethoxy-phenylamino)-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one
CID 56946481
2-(3,4-Dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 56946482
2-(3,4-Dimethoxy-phenylamino)-9-methyl-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one
CID 56946483
2-(3,4-Dimethoxyanilino)-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 56946485
4-Anilino-2-(3,4-dimethoxyanilino)pyrimidine-5-carboxamide
CID 66576633
6-(3,4-Dimethoxyanilino)quinazoline-5,8-dione
CID 130408041
N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592630
N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592631
4-(3,4-dimethoxyphenyl)-N-pyridin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592634
4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-pyridin-4-ylpyrimidine-5-carboxamide
CID 142592635

Frequently Asked Questions

What is the IUPAC name of N,4-bis(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N,4-bis(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide (CID 142592648) is N,4-bis(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N,4-bis(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N,4-bis(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide is COc1ccc(NC(=O)c2cnc(SC)nc2-c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of N,4-bis(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is BGDLOKQZIKRXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-27-16-8-6-13(10-18(16)29-3)20-15(12-23-22(25-20)31-5)21(26)24-14-7-9-17(28-2)19(11-14)30-4/h6-12H,1-5H3,(H,24,26).
What are the key properties of N,4-bis(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide?
N,4-bis(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-bis(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 142592648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).