4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile

C19H22N6 — CID 162665601

IUPAC4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile
SMILESCNc1cc(C)nc(Nc2ccc(C#N)c(C3=CCNCCC3)c2)n1
InChIInChI=1S/C19H22N6/c1-13-10-18(21-2)25-19(23-13)24-16-6-5-15(12-20)17(11-16)14-4-3-8-22-9-7-14/h5-7,10-11,22H,3-4,8-9H2,1-2H3,(H2,21,23,24,25)
InChIKeyUUFAYOSBAHOCOU-UHFFFAOYSA-N
MW334.43 g/mol
LogP3.21
Rot. Bonds4

About 4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile

4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile (PubChem CID 162665601) has the molecular formula C19H22N6 and a molecular weight of 334.43 g/mol. Its IUPAC name is 4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile.

Molecular Properties

Compound Name4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile
PubChem CID162665601
Molecular FormulaC19H22N6
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile
SMILESCNc1cc(C)nc(Nc2ccc(C#N)c(C3=CCNCCC3)c2)n1
InChIInChI=1S/C19H22N6/c1-13-10-18(21-2)25-19(23-13)24-16-6-5-15(12-20)17(11-16)14-4-3-8-22-9-7-14/h5-7,10-11,22H,3-4,8-9H2,1-2H3,(H2,21,23,24,25)
InChIKeyUUFAYOSBAHOCOU-UHFFFAOYSA-N
XLogP3.21
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile?
The IUPAC name of 4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile (CID 162665601) is 4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile.
What is the SMILES notation for 4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile?
The canonical SMILES for 4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile is CNc1cc(C)nc(Nc2ccc(C#N)c(C3=CCNCCC3)c2)n1.
What is the InChIKey of 4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile?
The InChIKey is UUFAYOSBAHOCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6/c1-13-10-18(21-2)25-19(23-13)24-16-6-5-15(12-20)17(11-16)14-4-3-8-22-9-7-14/h5-7,10-11,22H,3-4,8-9H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile?
4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile has a molecular weight of 334.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile is sourced from PubChem (CID 162665601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).