N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide

C20H27N5O4S — CID 142592644

IUPACN-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(SC)nc2N2CCN(CCO)CC2)cc1OC
InChIInChI=1S/C20H27N5O4S/c1-28-16-5-4-14(12-17(16)29-2)22-19(27)15-13-21-20(30-3)23-18(15)25-8-6-24(7-9-25)10-11-26/h4-5,12-13,26H,6-11H2,1-3H3,(H,22,27)
InChIKeyBDDPYIIWSDYSSW-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.58
Rot. Bonds8

About N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide

N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 142592644) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID142592644
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC NameN-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(SC)nc2N2CCN(CCO)CC2)cc1OC
InChIInChI=1S/C20H27N5O4S/c1-28-16-5-4-14(12-17(16)29-2)22-19(27)15-13-21-20(30-3)23-18(15)25-8-6-24(7-9-25)10-11-26/h4-5,12-13,26H,6-11H2,1-3H3,(H,22,27)
InChIKeyBDDPYIIWSDYSSW-UHFFFAOYSA-N
XLogP1.58
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide with MolForge

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Related Compounds

C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 27
CID 5330213
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 28
CID 5330214
N-[3-[[5-fluoro-2-[4-methoxy-3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145989547
2-Methylsulfanyl-pyrimidine-5-carboxylic acid (4-methoxy-phenyl)-amide
CID 6489028
4-Anilino-2-(3,4-dimethoxyanilino)pyrimidine-5-carboxamide
CID 66576633
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(3-methoxyphenyl)pyrimidine-5-carboxamide
CID 72793335
N-(3,4-dimethoxyphenyl)-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592633
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 142592640
N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 142592649
8-[2-(3,4-Dimethoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351812
2-(2-Aminoethylamino)-4-(3-methoxyphenylamino)pyrimidine-5-carboxamide
CID 15458392
2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]-4-(3-methoxyanilino)-N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 44536062

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide (CID 142592644) is N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide is COc1ccc(NC(=O)c2cnc(SC)nc2N2CCN(CCO)CC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is BDDPYIIWSDYSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-28-16-5-4-14(12-17(16)29-2)22-19(27)15-13-21-20(30-3)23-18(15)25-8-6-24(7-9-25)10-11-26/h4-5,12-13,26H,6-11H2,1-3H3,(H,22,27).
What are the key properties of N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 142592644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).