4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

C27H35ClN6O — CID 71457252

IUPAC4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCCN(CC)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C27H35ClN6O/c1-4-33(5-2)17-18-35-24-8-6-7-23(19-24)29-27-30-25(21-9-11-22(28)12-10-21)20-26(31-27)34-15-13-32(3)14-16-34/h6-12,19-20H,4-5,13-18H2,1-3H3,(H,29,30,31)
InChIKeyJJTIHBXAFJOAIK-UHFFFAOYSA-N
MW495.07 g/mol
LogP5.01
Rot. Bonds10

About 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 71457252) has the molecular formula C27H35ClN6O and a molecular weight of 495.07 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID71457252
Molecular FormulaC27H35ClN6O
Molecular Weight495.07 g/mol
Exact Mass494.26
IUPAC Name4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCCN(CC)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C27H35ClN6O/c1-4-33(5-2)17-18-35-24-8-6-7-23(19-24)29-27-30-25(21-9-11-22(28)12-10-21)20-26(31-27)34-15-13-32(3)14-16-34/h6-12,19-20H,4-5,13-18H2,1-3H3,(H,29,30,31)
InChIKeyJJTIHBXAFJOAIK-UHFFFAOYSA-N
XLogP5.01
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.07
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (CID 71457252) is 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is CCN(CC)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(N3CCN(C)CC3)n2)c1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is JJTIHBXAFJOAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O/c1-4-33(5-2)17-18-35-24-8-6-7-23(19-24)29-27-30-25(21-9-11-22(28)12-10-21)20-26(31-27)34-15-13-32(3)14-16-34/h6-12,19-20H,4-5,13-18H2,1-3H3,(H,29,30,31).
What are the key properties of 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 495.07 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 71457252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).