4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide

C21H22N4O2S2 — CID 15979457

IUPAC4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(SC)nc(SCc3ccccc3)c2C(N)=O)cc1
InChIInChI=1S/C21H22N4O2S2/c1-27-16-10-8-14(9-11-16)12-23-19-17(18(22)26)20(25-21(24-19)28-2)29-13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,22,26)(H,23,24,25)
InChIKeyJMEVHCPECBZOCX-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.21
Rot. Bonds9

About 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide

4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 15979457) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID15979457
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(SC)nc(SCc3ccccc3)c2C(N)=O)cc1
InChIInChI=1S/C21H22N4O2S2/c1-27-16-10-8-14(9-11-16)12-23-19-17(18(22)26)20(25-21(24-19)28-2)29-13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,22,26)(H,23,24,25)
InChIKeyJMEVHCPECBZOCX-UHFFFAOYSA-N
XLogP4.21
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(benzylamino)-6-benzylsulfanyl-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 15979333
4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide
CID 15979338
4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid
CID 46854265
2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
CID 28527658
N-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-amine
CID 56969051
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 4548366
5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
CID 139449148
4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 118002770
2-[4-(benzylamino)phenyl]-N-(4-methoxyphenyl)acetamide
CID 46045417
1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone
CID 4548502
3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide
CID 11496649

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide (CID 15979457) is 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide is COc1ccc(CNc2nc(SC)nc(SCc3ccccc3)c2C(N)=O)cc1.
What is the InChIKey of 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is JMEVHCPECBZOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-27-16-10-8-14(9-11-16)12-23-19-17(18(22)26)20(25-21(24-19)28-2)29-13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,22,26)(H,23,24,25).
What are the key properties of 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide?
4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 426.57 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 15979457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).