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'}

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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).