N-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide

C20H17N5O2S — CID 140634330

IUPACN-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
SMILESCOc1ccc(Nc2nccc(Sc3ccc(NC(C)=O)c(C#N)c3)n2)cc1
InChIInChI=1S/C20H17N5O2S/c1-13(26)23-18-8-7-17(11-14(18)12-21)28-19-9-10-22-20(25-19)24-15-3-5-16(27-2)6-4-15/h3-11H,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyJCCRREKSNGRNSQ-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.21
Rot. Bonds6

About N-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide

N-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide (PubChem CID 140634330) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is N-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
PubChem CID140634330
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC NameN-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
SMILESCOc1ccc(Nc2nccc(Sc3ccc(NC(C)=O)c(C#N)c3)n2)cc1
InChIInChI=1S/C20H17N5O2S/c1-13(26)23-18-8-7-17(11-14(18)12-21)28-19-9-10-22-20(25-19)24-15-3-5-16(27-2)6-4-15/h3-11H,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyJCCRREKSNGRNSQ-UHFFFAOYSA-N
XLogP4.21
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
CID 59491712
2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
CID 59491552
N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59491776
3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide
CID 59491439
N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491455
[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]methanol;hydrochloride
CID 18794206
N-(4-cyanophenyl)-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109317646
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(4-methoxy-2-methylphenyl)benzamide
CID 58716815
2-(4-chloroanilino)-N-(2-cyanophenyl)pyrimidine-4-carboxamide
CID 109316972
N-[4-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866239
2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile
CID 107545386
2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491477

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide (CID 140634330) is N-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide is COc1ccc(Nc2nccc(Sc3ccc(NC(C)=O)c(C#N)c3)n2)cc1.
What is the InChIKey of N-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide?
The InChIKey is JCCRREKSNGRNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-13(26)23-18-8-7-17(11-14(18)12-21)28-19-9-10-22-20(25-19)24-15-3-5-16(27-2)6-4-15/h3-11H,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of N-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide?
N-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide has a molecular weight of 391.46 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 140634330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).