2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine

C16H18Cl2N4 — CID 112901677

IUPAC2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine
SMILESClc1cccc(Nc2ccnc(N3CCCCCC3)n2)c1Cl
InChIInChI=1S/C16H18Cl2N4/c17-12-6-5-7-13(15(12)18)20-14-8-9-19-16(21-14)22-10-3-1-2-4-11-22/h5-9H,1-4,10-11H2,(H,19,20,21)
InChIKeyJPKDLEALPVKRER-UHFFFAOYSA-N
MW337.25 g/mol
LogP4.91
Rot. Bonds3

About 2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine

2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine (PubChem CID 112901677) has the molecular formula C16H18Cl2N4 and a molecular weight of 337.25 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine
PubChem CID112901677
Molecular FormulaC16H18Cl2N4
Molecular Weight337.25 g/mol
Exact Mass336.09
IUPAC Name2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine
SMILESClc1cccc(Nc2ccnc(N3CCCCCC3)n2)c1Cl
InChIInChI=1S/C16H18Cl2N4/c17-12-6-5-7-13(15(12)18)20-14-8-9-19-16(21-14)22-10-3-1-2-4-11-22/h5-9H,1-4,10-11H2,(H,19,20,21)
InChIKeyJPKDLEALPVKRER-UHFFFAOYSA-N
XLogP4.91
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine
CID 112961449
2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112901682
N-(2-tert-butylphenyl)-2-piperidin-1-ylpyrimidin-4-amine
CID 112884701
N-(2-tert-butylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884073
N-(2-ethoxyphenyl)-2-piperidin-1-ylpyrimidin-4-amine
CID 112884703
1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 134797703
[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 134796457
N-(2-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112899013
N-(2,3-dichlorophenyl)-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112914114
2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)pyrimidin-4-amine
CID 112901638
4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112903597
1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
CID 134800102

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine?
The IUPAC name of 2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine (CID 112901677) is 2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine?
The canonical SMILES for 2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine is Clc1cccc(Nc2ccnc(N3CCCCCC3)n2)c1Cl.
What is the InChIKey of 2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine?
The InChIKey is JPKDLEALPVKRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4/c17-12-6-5-7-13(15(12)18)20-14-8-9-19-16(21-14)22-10-3-1-2-4-11-22/h5-9H,1-4,10-11H2,(H,19,20,21).
What are the key properties of 2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine?
2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine has a molecular weight of 337.25 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 112901677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).