5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one

C25H34N10O — CID 118857137

IUPAC5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one
SMILESNCCCN(CCCNC(N)N)Cc1ccc(-c2cnc(Nc3nc4ccccc4[nH]3)[nH]c2=O)cc1
InChIInChI=1S/C25H34N10O/c26-11-3-13-35(14-4-12-29-23(27)28)16-17-7-9-18(10-8-17)19-15-30-24(33-22(19)36)34-25-31-20-5-1-2-6-21(20)32-25/h1-2,5-10,15,23,29H,3-4,11-14,16,26-28H2,(H3,30,31,32,33,34,36)
InChIKeyGUKJWVVYUFMLNF-UHFFFAOYSA-N
MW490.62 g/mol
LogP1.39
Rot. Bonds13

About 5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one

5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 118857137) has the molecular formula C25H34N10O and a molecular weight of 490.62 g/mol. Its IUPAC name is 5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one
PubChem CID118857137
Molecular FormulaC25H34N10O
Molecular Weight490.62 g/mol
Exact Mass490.29
IUPAC Name5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one
SMILESNCCCN(CCCNC(N)N)Cc1ccc(-c2cnc(Nc3nc4ccccc4[nH]3)[nH]c2=O)cc1
InChIInChI=1S/C25H34N10O/c26-11-3-13-35(14-4-12-29-23(27)28)16-17-7-9-18(10-8-17)19-15-30-24(33-22(19)36)34-25-31-20-5-1-2-6-21(20)32-25/h1-2,5-10,15,23,29H,3-4,11-14,16,26-28H2,(H3,30,31,32,33,34,36)
InChIKeyGUKJWVVYUFMLNF-UHFFFAOYSA-N
XLogP1.39
TPSA179.79 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 51.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
CID 89492759
5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one
CID 66581434
1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 66581674
4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid
CID 118591523
N'-(1H-benzimidazol-2-yl)propane-1,3-diamine
CID 11593576
2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 123435084
N'-(1H-benzimidazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 115319140
N'-benzyl-N'-(3-fluoropropyl)propane-1,3-diamine
CID 107367851
2-(1H-benzimidazol-2-ylamino)-4-phenyl-1H-pyrimidin-6-one
CID 135433872
3-[[2-aminoethyl(methyl)amino]methyl]-1H-quinoxalin-2-one
CID 55103508
N-(2-bromoethyl)-1H-benzimidazol-2-amine
CID 119092998
ethane;N-(4-methylphenyl)-1H-benzimidazol-2-amine
CID 143181783

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one (CID 118857137) is 5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one is NCCCN(CCCNC(N)N)Cc1ccc(-c2cnc(Nc3nc4ccccc4[nH]3)[nH]c2=O)cc1.
What is the InChIKey of 5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is GUKJWVVYUFMLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N10O/c26-11-3-13-35(14-4-12-29-23(27)28)16-17-7-9-18(10-8-17)19-15-30-24(33-22(19)36)34-25-31-20-5-1-2-6-21(20)32-25/h1-2,5-10,15,23,29H,3-4,11-14,16,26-28H2,(H3,30,31,32,33,34,36).
What are the key properties of 5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one?
5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 490.62 g/mol, XLogP of 1.39, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 118857137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).