5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one

C21H22FN7O — CID 66581434

IUPAC5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one
SMILESNCCCNCc1ccc(-c2cnc(Nc3nc4ccccc4[nH]3)[nH]c2=O)c(F)c1
InChIInChI=1S/C21H22FN7O/c22-16-10-13(11-24-9-3-8-23)6-7-14(16)15-12-25-20(28-19(15)30)29-21-26-17-4-1-2-5-18(17)27-21/h1-2,4-7,10,12,24H,3,8-9,11,23H2,(H3,25,26,27,28,29,30)
InChIKeyYFPAVFWKEZFSPD-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.63
Rot. Bonds8

About 5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one

5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 66581434) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one
PubChem CID66581434
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one
SMILESNCCCNCc1ccc(-c2cnc(Nc3nc4ccccc4[nH]3)[nH]c2=O)c(F)c1
InChIInChI=1S/C21H22FN7O/c22-16-10-13(11-24-9-3-8-23)6-7-14(16)15-12-25-20(28-19(15)30)29-21-26-17-4-1-2-5-18(17)27-21/h1-2,4-7,10,12,24H,3,8-9,11,23H2,(H3,25,26,27,28,29,30)
InChIKeyYFPAVFWKEZFSPD-UHFFFAOYSA-N
XLogP2.63
TPSA124.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea
CID 118591706
5-[4-[[3-aminopropyl-[3-(diaminomethylamino)propyl]amino]methyl]phenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one
CID 118857137
N'-(1H-benzimidazol-2-yl)propane-1,3-diamine
CID 11593576
N'-(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 15365342
N'-[3-(1H-benzimidazol-2-yl)propyl]propane-1,3-diamine
CID 83961805
5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 118591732
2-(1H-benzimidazol-2-ylamino)-5-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 123435084
1-[6-oxo-5-[4-[(3-pyridin-3-ylpropylamino)methyl]phenyl]-1H-pyrimidin-2-yl]-3-(2,4,5-trifluorophenyl)urea
CID 66581482
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1H-benzimidazol-2-amine
CID 133409852
2-(aminomethyl)-5-(2-fluorophenyl)-1H-pyrimidin-6-one
CID 84684502
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea
CID 118591572
5-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
CID 89492759

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one (CID 66581434) is 5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one is NCCCNCc1ccc(-c2cnc(Nc3nc4ccccc4[nH]3)[nH]c2=O)c(F)c1.
What is the InChIKey of 5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is YFPAVFWKEZFSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c22-16-10-13(11-24-9-3-8-23)6-7-14(16)15-12-25-20(28-19(15)30)29-21-26-17-4-1-2-5-18(17)27-21/h1-2,4-7,10,12,24H,3,8-9,11,23H2,(H3,25,26,27,28,29,30).
What are the key properties of 5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one?
5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 407.45 g/mol, XLogP of 2.63, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 66581434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).