2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

C22H25N5 — CID 112915742

IUPAC2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(N3CCCC3)cc2)nc(NCc2ccccc2)n1
InChIInChI=1S/C22H25N5/c1-17-15-21(26-22(24-17)23-16-18-7-3-2-4-8-18)25-19-9-11-20(12-10-19)27-13-5-6-14-27/h2-4,7-12,15H,5-6,13-14,16H2,1H3,(H2,23,24,25,26)
InChIKeyJBIAYWFNEBBIEE-UHFFFAOYSA-N
MW359.48 g/mol
LogP4.74
Rot. Bonds6

About 2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112915742) has the molecular formula C22H25N5 and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112915742
Molecular FormulaC22H25N5
Molecular Weight359.48 g/mol
Exact Mass359.21
IUPAC Name2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(N3CCCC3)cc2)nc(NCc2ccccc2)n1
InChIInChI=1S/C22H25N5/c1-17-15-21(26-22(24-17)23-16-18-7-3-2-4-8-18)25-19-9-11-20(12-10-19)27-13-5-6-14-27/h2-4,7-12,15H,5-6,13-14,16H2,1H3,(H2,23,24,25,26)
InChIKeyJBIAYWFNEBBIEE-UHFFFAOYSA-N
XLogP4.74
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-methyl-4-N-(2-phenylethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112920129
6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112916171
2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112928742
2-hydrazinyl-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 80906686
6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919680
6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112925545
2-N-(3-methoxypropyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112912013
6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919678
4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112928292
6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112927291
4-N-(2-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929622
2-N-cyclopentyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112909930

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112915742) is 2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ccc(N3CCCC3)cc2)nc(NCc2ccccc2)n1.
What is the InChIKey of 2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is JBIAYWFNEBBIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5/c1-17-15-21(26-22(24-17)23-16-18-7-3-2-4-8-18)25-19-9-11-20(12-10-19)27-13-5-6-14-27/h2-4,7-12,15H,5-6,13-14,16H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 359.48 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112915742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).