4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide

C19H23N3O4S — CID 142592647

IUPAC4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(SC)ncc2C(=O)NC2CCOCC2)cc1OC
InChIInChI=1S/C19H23N3O4S/c1-24-15-5-4-12(10-16(15)25-2)17-14(11-20-19(22-17)27-3)18(23)21-13-6-8-26-9-7-13/h4-5,10-11,13H,6-9H2,1-3H3,(H,21,23)
InChIKeyAGJNKFRMZFTZNZ-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.79
Rot. Bonds6

About 4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide

4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide (PubChem CID 142592647) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide
PubChem CID142592647
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(SC)ncc2C(=O)NC2CCOCC2)cc1OC
InChIInChI=1S/C19H23N3O4S/c1-24-15-5-4-12(10-16(15)25-2)17-14(11-20-19(22-17)27-3)18(23)21-13-6-8-26-9-7-13/h4-5,10-11,13H,6-9H2,1-3H3,(H,21,23)
InChIKeyAGJNKFRMZFTZNZ-UHFFFAOYSA-N
XLogP2.79
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218698
2-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 11478504
2-(benzylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218700
2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218701
2-{[(3-methoxyphenyl)methyl]amino}-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218705
N-(2-phenoxyethyl)-2-[(2-phenylethyl)amino]-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218709
2-{[2-(2-methoxyphenyl)ethyl]amino}-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218711
2-{[2-(3-methoxyphenyl)ethyl]amino}-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218712
11-amino-2,3-dimethoxy-5,6,13,13a-tetrahydro-8H-pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-8-one
CID 3821685
10,11-dimethoxy-7,8,12b,13-tetrahydro-5H-1,3,6-triazatetraphen-5-one
CID 4309119
2-[3-(3,4-Dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 53628878
N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592630

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide (CID 142592647) is 4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide is COc1ccc(-c2nc(SC)ncc2C(=O)NC2CCOCC2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide?
The InChIKey is AGJNKFRMZFTZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-24-15-5-4-12(10-16(15)25-2)17-14(11-20-19(22-17)27-3)18(23)21-13-6-8-26-9-7-13/h4-5,10-11,13H,6-9H2,1-3H3,(H,21,23).
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide?
4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 142592647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).