3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine

C25H25Cl2N7 — CID 70342501

IUPAC3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
SMILESClc1cccc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)c1.Nc1cccc(Cl)c1
InChIInChI=1S/C19H19ClN6.C6H6ClN/c20-15-2-1-3-16(12-15)24-19-22-7-6-17(25-19)14-4-5-18(23-13-14)26-10-8-21-9-11-26;7-5-2-1-3-6(8)4-5/h1-7,12-13,21H,8-11H2,(H,22,24,25);1-4H,8H2
InChIKeyPNIHMSMLBGOOMB-UHFFFAOYSA-N
MW494.43 g/mol
LogP5.27
Rot. Bonds4

About 3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine

3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine (PubChem CID 70342501) has the molecular formula C25H25Cl2N7 and a molecular weight of 494.43 g/mol. Its IUPAC name is 3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
PubChem CID70342501
Molecular FormulaC25H25Cl2N7
Molecular Weight494.43 g/mol
Exact Mass493.15
IUPAC Name3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
SMILESClc1cccc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)c1.Nc1cccc(Cl)c1
InChIInChI=1S/C19H19ClN6.C6H6ClN/c20-15-2-1-3-16(12-15)24-19-22-7-6-17(25-19)14-4-5-18(23-13-14)26-10-8-21-9-11-26;7-5-2-1-3-6(8)4-5/h1-7,12-13,21H,8-11H2,(H,22,24,25);1-4H,8H2
InChIKeyPNIHMSMLBGOOMB-UHFFFAOYSA-N
XLogP5.27
TPSA91.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine (CID 70342501) is 3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine is Clc1cccc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)c1.Nc1cccc(Cl)c1.
What is the InChIKey of 3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
The InChIKey is PNIHMSMLBGOOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6.C6H6ClN/c20-15-2-1-3-16(12-15)24-19-22-7-6-17(25-19)14-4-5-18(23-13-14)26-10-8-21-9-11-26;7-5-2-1-3-6(8)4-5/h1-7,12-13,21H,8-11H2,(H,22,24,25);1-4H,8H2.
What are the key properties of 3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine?
3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine has a molecular weight of 494.43 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 70342501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).