3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile

C16H17N5 — CID 112909594

IUPAC3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1cc(Nc2cccc(C#N)c2)nc(N2CCCC2)n1
InChIInChI=1S/C16H17N5/c1-12-9-15(19-14-6-4-5-13(10-14)11-17)20-16(18-12)21-7-2-3-8-21/h4-6,9-10H,2-3,7-8H2,1H3,(H,18,19,20)
InChIKeySELRPKYYQOAEOU-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.00
Rot. Bonds3

About 3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile

3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 112909594) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
PubChem CID112909594
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1cc(Nc2cccc(C#N)c2)nc(N2CCCC2)n1
InChIInChI=1S/C16H17N5/c1-12-9-15(19-14-6-4-5-13(10-14)11-17)20-16(18-12)21-7-2-3-8-21/h4-6,9-10H,2-3,7-8H2,1H3,(H,18,19,20)
InChIKeySELRPKYYQOAEOU-UHFFFAOYSA-N
XLogP3.00
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910303
2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine
CID 112926743
N-(3-cyanophenyl)-6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109321717
6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558
3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112931834
N-(3-chloro-4-methylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910263
3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112880150
3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112868777
3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112864690
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
3-[[6-methyl-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112931813
3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932000

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile (CID 112909594) is 3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile is Cc1cc(Nc2cccc(C#N)c2)nc(N2CCCC2)n1.
What is the InChIKey of 3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is SELRPKYYQOAEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-12-9-15(19-14-6-4-5-13(10-14)11-17)20-16(18-12)21-7-2-3-8-21/h4-6,9-10H,2-3,7-8H2,1H3,(H,18,19,20).
What are the key properties of 3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 279.35 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 112909594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).