2-[4-(2-chlorophenyl)piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)pyrimidine-4,6-diamine

C29H31ClN6O — CID 10346417

IUPAC2-[4-(2-chlorophenyl)piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)pyrimidine-4,6-diamine
SMILESCN(C)c1cc(Nc2cccc(OCc3ccccc3)c2)nc(N2CCN(c3ccccc3Cl)CC2)n1
InChIInChI=1S/C29H31ClN6O/c1-34(2)28-20-27(31-23-11-8-12-24(19-23)37-21-22-9-4-3-5-10-22)32-29(33-28)36-17-15-35(16-18-36)26-14-7-6-13-25(26)30/h3-14,19-20H,15-18,21H2,1-2H3,(H,31,32,33)
InChIKeyXPJCSTUHCQOUQL-UHFFFAOYSA-N
MW515.06 g/mol
LogP5.85
Rot. Bonds8

About 2-[4-(2-chlorophenyl)piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)pyrimidine-4,6-diamine

2-[4-(2-chlorophenyl)piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 10346417) has the molecular formula C29H31ClN6O and a molecular weight of 515.06 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)pyrimidine-4,6-diamine
PubChem CID10346417
Molecular FormulaC29H31ClN6O
Molecular Weight515.06 g/mol
Exact Mass514.22
IUPAC Name2-[4-(2-chlorophenyl)piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)pyrimidine-4,6-diamine
SMILESCN(C)c1cc(Nc2cccc(OCc3ccccc3)c2)nc(N2CCN(c3ccccc3Cl)CC2)n1
InChIInChI=1S/C29H31ClN6O/c1-34(2)28-20-27(31-23-11-8-12-24(19-23)37-21-22-9-4-3-5-10-22)32-29(33-28)36-17-15-35(16-18-36)26-14-7-6-13-25(26)30/h3-14,19-20H,15-18,21H2,1-2H3,(H,31,32,33)
InChIKeyXPJCSTUHCQOUQL-UHFFFAOYSA-N
XLogP5.85
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-[4-(2-chlorophenyl)piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)pyrimidine-4,6-diamine (CID 10346417) is 2-[4-(2-chlorophenyl)piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[4-(2-chlorophenyl)piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-[4-(2-chlorophenyl)piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)pyrimidine-4,6-diamine is CN(C)c1cc(Nc2cccc(OCc3ccccc3)c2)nc(N2CCN(c3ccccc3Cl)CC2)n1.
What is the InChIKey of 2-[4-(2-chlorophenyl)piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is XPJCSTUHCQOUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O/c1-34(2)28-20-27(31-23-11-8-12-24(19-23)37-21-22-9-4-3-5-10-22)32-29(33-28)36-17-15-35(16-18-36)26-14-7-6-13-25(26)30/h3-14,19-20H,15-18,21H2,1-2H3,(H,31,32,33).
What are the key properties of 2-[4-(2-chlorophenyl)piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)pyrimidine-4,6-diamine?
2-[4-(2-chlorophenyl)piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 515.06 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 10346417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).