4-N-[4-(3-chlorophenyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

C22H18ClN5 — CID 155524486

IUPAC4-N-[4-(3-chlorophenyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESClc1cccc(-c2ccc(Nc3ccnc(NCc4cccnc4)n3)cc2)c1
InChIInChI=1S/C22H18ClN5/c23-19-5-1-4-18(13-19)17-6-8-20(9-7-17)27-21-10-12-25-22(28-21)26-15-16-3-2-11-24-14-16/h1-14H,15H2,(H2,25,26,27,28)
InChIKeyJRDXOGBFXKYWOA-UHFFFAOYSA-N
MW387.87 g/mol
LogP5.55
Rot. Bonds6

About 4-N-[4-(3-chlorophenyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

4-N-[4-(3-chlorophenyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 155524486) has the molecular formula C22H18ClN5 and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-N-[4-(3-chlorophenyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(3-chlorophenyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID155524486
Molecular FormulaC22H18ClN5
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name4-N-[4-(3-chlorophenyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESClc1cccc(-c2ccc(Nc3ccnc(NCc4cccnc4)n3)cc2)c1
InChIInChI=1S/C22H18ClN5/c23-19-5-1-4-18(13-19)17-6-8-20(9-7-17)27-21-10-12-25-22(28-21)26-15-16-3-2-11-24-14-16/h1-14H,15H2,(H2,25,26,27,28)
InChIKeyJRDXOGBFXKYWOA-UHFFFAOYSA-N
XLogP5.55
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.87
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(3-chlorophenyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-(3-chlorophenyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (CID 155524486) is 4-N-[4-(3-chlorophenyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-(3-chlorophenyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-(3-chlorophenyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is Clc1cccc(-c2ccc(Nc3ccnc(NCc4cccnc4)n3)cc2)c1.
What is the InChIKey of 4-N-[4-(3-chlorophenyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is JRDXOGBFXKYWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5/c23-19-5-1-4-18(13-19)17-6-8-20(9-7-17)27-21-10-12-25-22(28-21)26-15-16-3-2-11-24-14-16/h1-14H,15H2,(H2,25,26,27,28).
What are the key properties of 4-N-[4-(3-chlorophenyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
4-N-[4-(3-chlorophenyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 387.87 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(3-chlorophenyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155524486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).