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

C22H31N5O4S — CID 142592640

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnc(SC)nc2N2CCN(CCO)CC2)cc1OC
InChIInChI=1S/C22H31N5O4S/c1-30-18-5-4-16(14-19(18)31-2)6-7-23-21(29)17-15-24-22(32-3)25-20(17)27-10-8-26(9-11-27)12-13-28/h4-5,14-15,28H,6-13H2,1-3H3,(H,23,29)
InChIKeyRQWAVXCMYYULFN-UHFFFAOYSA-N
MW461.59 g/mol
LogP1.30
Rot. Bonds10

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 142592640) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID142592640
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnc(SC)nc2N2CCN(CCO)CC2)cc1OC
InChIInChI=1S/C22H31N5O4S/c1-30-18-5-4-16(14-19(18)31-2)6-7-23-21(29)17-15-24-22(32-3)25-20(17)27-10-8-26(9-11-27)12-13-28/h4-5,14-15,28H,6-13H2,1-3H3,(H,23,29)
InChIKeyRQWAVXCMYYULFN-UHFFFAOYSA-N
XLogP1.30
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{3-[2-(1H-imidazol-1-yl)ethoxy]-4-methoxyphenyl}ethyl)pyrimidine-5-carboxamide
CID 16108895
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592637
N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 142592644
4-(3,4-dimethoxyphenyl)-2-methylsulfanyl-N-(oxan-4-yl)pyrimidine-5-carboxamide
CID 142592647
4-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592650
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 142592652
4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
CID 45488201
N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
CID 45488487
N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
CID 45488718
4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488747
N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
CID 45488784
4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45489154

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide (CID 142592640) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide is COc1ccc(CCNC(=O)c2cnc(SC)nc2N2CCN(CCO)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is RQWAVXCMYYULFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-30-18-5-4-16(14-19(18)31-2)6-7-23-21(29)17-15-24-22(32-3)25-20(17)27-10-8-26(9-11-27)12-13-28/h4-5,14-15,28H,6-13H2,1-3H3,(H,23,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 1.30, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 142592640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).