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

C23H26ClFN6O2 — CID 118591612

IUPAC1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(3-chloro-4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)Nc2ncc(-c3ccc(CNCCCN)c(F)c3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C23H26ClFN6O2/c1-14-3-4-15(9-19(14)24)11-29-23(33)31-22-28-13-18(21(32)30-22)16-5-6-17(20(25)10-16)12-27-8-2-7-26/h3-6,9-10,13,27H,2,7-8,11-12,26H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyNDOZHSNIEASSND-UHFFFAOYSA-N
MW472.95 g/mol
LogP3.30
Rot. Bonds9

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

1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(3-chloro-4-methylphenyl)methyl]urea (PubChem CID 118591612) has the molecular formula C23H26ClFN6O2 and a molecular weight of 472.95 g/mol. Its IUPAC name is 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(3-chloro-4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(3-chloro-4-methylphenyl)methyl]urea
PubChem CID118591612
Molecular FormulaC23H26ClFN6O2
Molecular Weight472.95 g/mol
Exact Mass472.18
IUPAC Name1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(3-chloro-4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)Nc2ncc(-c3ccc(CNCCCN)c(F)c3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C23H26ClFN6O2/c1-14-3-4-15(9-19(14)24)11-29-23(33)31-22-28-13-18(21(32)30-22)16-5-6-17(20(25)10-16)12-27-8-2-7-26/h3-6,9-10,13,27H,2,7-8,11-12,26H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyNDOZHSNIEASSND-UHFFFAOYSA-N
XLogP3.30
TPSA124.93 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.30
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-[(3-chloro-4-methylphenyl)methyl]urea?
The IUPAC name of 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(3-chloro-4-methylphenyl)methyl]urea (CID 118591612) is 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(3-chloro-4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(3-chloro-4-methylphenyl)methyl]urea?
The canonical SMILES for 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(3-chloro-4-methylphenyl)methyl]urea is Cc1ccc(CNC(=O)Nc2ncc(-c3ccc(CNCCCN)c(F)c3)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(3-chloro-4-methylphenyl)methyl]urea?
The InChIKey is NDOZHSNIEASSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O2/c1-14-3-4-15(9-19(14)24)11-29-23(33)31-22-28-13-18(21(32)30-22)16-5-6-17(20(25)10-16)12-27-8-2-7-26/h3-6,9-10,13,27H,2,7-8,11-12,26H2,1H3,(H3,28,29,30,31,32,33).
What are the key properties of 1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(3-chloro-4-methylphenyl)methyl]urea?
1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(3-chloro-4-methylphenyl)methyl]urea has a molecular weight of 472.95 g/mol, XLogP of 3.30, 9 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-[(3-chloro-4-methylphenyl)methyl]urea is sourced from PubChem (CID 118591612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).