2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine

C18H26N6 — CID 91217991

IUPAC2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESCc1cccc(Nc2nccc(NCCCN3CCNCC3)n2)c1
InChIInChI=1S/C18H26N6/c1-15-4-2-5-16(14-15)22-18-21-8-6-17(23-18)20-7-3-11-24-12-9-19-10-13-24/h2,4-6,8,14,19H,3,7,9-13H2,1H3,(H2,20,21,22,23)
InChIKeyBZVRLRJICNHAST-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.24
Rot. Bonds7

About 2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine

2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 91217991) has the molecular formula C18H26N6 and a molecular weight of 326.45 g/mol. Its IUPAC name is 2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
PubChem CID91217991
Molecular FormulaC18H26N6
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC Name2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESCc1cccc(Nc2nccc(NCCCN3CCNCC3)n2)c1
InChIInChI=1S/C18H26N6/c1-15-4-2-5-16(14-15)22-18-21-8-6-17(23-18)20-7-3-11-24-12-9-19-10-13-24/h2,4-6,8,14,19H,3,7,9-13H2,1H3,(H2,20,21,22,23)
InChIKeyBZVRLRJICNHAST-UHFFFAOYSA-N
XLogP2.24
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798345
2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798522
4-N-[3-(dimethylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 91504160
4-N-(3-imidazolidin-1-ylpropyl)-2-N-[3-(1H-indol-2-yl)phenyl]pyrimidine-2,4-diamine
CID 91390289
4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112900149
2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798064
2-N-[3-(3-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798343
4-N-(3-morpholin-4-ylpropyl)-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine
CID 24797792
4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine
CID 90748374
4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine
CID 91262527
4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-2-N-(3-pyridin-4-ylphenyl)pyrimidine-2,4-diamine
CID 91613573
4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 145496884

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine (CID 91217991) is 2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine is Cc1cccc(Nc2nccc(NCCCN3CCNCC3)n2)c1.
What is the InChIKey of 2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is BZVRLRJICNHAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6/c1-15-4-2-5-16(14-15)22-18-21-8-6-17(23-18)20-7-3-11-24-12-9-19-10-13-24/h2,4-6,8,14,19H,3,7,9-13H2,1H3,(H2,20,21,22,23).
What are the key properties of 2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine?
2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 326.45 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylphenyl)-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 91217991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).