1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea

C24H28ClFN6O2 — CID 118591561

IUPAC1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea
SMILESCc1ccc(CCNC(=O)Nc2ncc(-c3ccc(CNCCCN)c(F)c3)c(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C24H28ClFN6O2/c1-15-3-4-16(20(25)11-15)7-10-29-24(34)32-23-30-14-19(22(33)31-23)17-5-6-18(21(26)12-17)13-28-9-2-8-27/h3-6,11-12,14,28H,2,7-10,13,27H2,1H3,(H3,29,30,31,32,33,34)
InChIKeySNORCBWTTTUUMQ-UHFFFAOYSA-N
MW486.98 g/mol
LogP3.34
Rot. Bonds10

About 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea

1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea (PubChem CID 118591561) has the molecular formula C24H28ClFN6O2 and a molecular weight of 486.98 g/mol. Its IUPAC name is 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea
PubChem CID118591561
Molecular FormulaC24H28ClFN6O2
Molecular Weight486.98 g/mol
Exact Mass486.19
IUPAC Name1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea
SMILESCc1ccc(CCNC(=O)Nc2ncc(-c3ccc(CNCCCN)c(F)c3)c(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C24H28ClFN6O2/c1-15-3-4-16(20(25)11-15)7-10-29-24(34)32-23-30-14-19(22(33)31-23)17-5-6-18(21(26)12-17)13-28-9-2-8-27/h3-6,11-12,14,28H,2,7-10,13,27H2,1H3,(H3,29,30,31,32,33,34)
InChIKeySNORCBWTTTUUMQ-UHFFFAOYSA-N
XLogP3.34
TPSA124.93 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea 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

1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(3-chloro-4-methylphenyl)methyl]urea
CID 118591612
1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 66581407
1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea
CID 118591468
1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea
CID 140947569
5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 118591732
1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea
CID 52919025
1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea
CID 118591706
1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea
CID 118591787
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea
CID 118591572
4-[(2-chloro-4-methylphenyl)methylamino]butanamide
CID 106862371
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
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[1-[(2,4,5-trifluorophenyl)methyl]azetidin-3-yl]urea
CID 66582229

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea?
The IUPAC name of 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea (CID 118591561) is 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea?
The canonical SMILES for 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea is Cc1ccc(CCNC(=O)Nc2ncc(-c3ccc(CNCCCN)c(F)c3)c(=O)[nH]2)c(Cl)c1.
What is the InChIKey of 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea?
The InChIKey is SNORCBWTTTUUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O2/c1-15-3-4-16(20(25)11-15)7-10-29-24(34)32-23-30-14-19(22(33)31-23)17-5-6-18(21(26)12-17)13-28-9-2-8-27/h3-6,11-12,14,28H,2,7-10,13,27H2,1H3,(H3,29,30,31,32,33,34).
What are the key properties of 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea?
1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea has a molecular weight of 486.98 g/mol, XLogP of 3.34, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea is sourced from PubChem (CID 118591561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).