4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine

C21H28N8 — CID 71681808

IUPAC4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine
SMILESCC(C)CNc1nccc(NCCN(C)c2cc(-c3ccccc3)nc(N)n2)n1
InChIInChI=1S/C21H28N8/c1-15(2)14-25-21-24-10-9-18(27-21)23-11-12-29(3)19-13-17(26-20(22)28-19)16-7-5-4-6-8-16/h4-10,13,15H,11-12,14H2,1-3H3,(H2,22,26,28)(H2,23,24,25,27)
InChIKeyYIJQXLOTARWYFR-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.13
Rot. Bonds9

About 4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine

4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine (PubChem CID 71681808) has the molecular formula C21H28N8 and a molecular weight of 392.51 g/mol. Its IUPAC name is 4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine
PubChem CID71681808
Molecular FormulaC21H28N8
Molecular Weight392.51 g/mol
Exact Mass392.24
IUPAC Name4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine
SMILESCC(C)CNc1nccc(NCCN(C)c2cc(-c3ccccc3)nc(N)n2)n1
InChIInChI=1S/C21H28N8/c1-15(2)14-25-21-24-10-9-18(27-21)23-11-12-29(3)19-13-17(26-20(22)28-19)16-7-5-4-6-8-16/h4-10,13,15H,11-12,14H2,1-3H3,(H2,22,26,28)(H2,23,24,25,27)
InChIKeyYIJQXLOTARWYFR-UHFFFAOYSA-N
XLogP3.13
TPSA104.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine (CID 71681808) is 4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine is CC(C)CNc1nccc(NCCN(C)c2cc(-c3ccccc3)nc(N)n2)n1.
What is the InChIKey of 4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine?
The InChIKey is YIJQXLOTARWYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8/c1-15(2)14-25-21-24-10-9-18(27-21)23-11-12-29(3)19-13-17(26-20(22)28-19)16-7-5-4-6-8-16/h4-10,13,15H,11-12,14H2,1-3H3,(H2,22,26,28)(H2,23,24,25,27).
What are the key properties of 4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine?
4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine has a molecular weight of 392.51 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-[2-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 71681808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).