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

C23H26ClN5O2S — CID 118591468

IUPAC1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)Nc2ncc(-c3ccc(CNCCCS)c(Cl)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C23H26ClN5O2S/c1-15-3-5-16(6-4-15)12-27-23(31)29-22-26-14-19(21(30)28-22)17-7-8-18(20(24)11-17)13-25-9-2-10-32/h3-8,11,14,25,32H,2,9-10,12-13H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyVYKVIZWMHKQRNS-UHFFFAOYSA-N
MW472.01 g/mol
LogP4.13
Rot. Bonds9

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

1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea (PubChem CID 118591468) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is 1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea
PubChem CID118591468
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)Nc2ncc(-c3ccc(CNCCCS)c(Cl)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C23H26ClN5O2S/c1-15-3-5-16(6-4-15)12-27-23(31)29-22-26-14-19(21(30)28-22)17-7-8-18(20(24)11-17)13-25-9-2-10-32/h3-8,11,14,25,32H,2,9-10,12-13H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyVYKVIZWMHKQRNS-UHFFFAOYSA-N
XLogP4.13
TPSA98.91 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea?
The IUPAC name of 1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea (CID 118591468) is 1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea is Cc1ccc(CNC(=O)Nc2ncc(-c3ccc(CNCCCS)c(Cl)c3)c(=O)[nH]2)cc1.
What is the InChIKey of 1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea?
The InChIKey is VYKVIZWMHKQRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-15-3-5-16(6-4-15)12-27-23(31)29-22-26-14-19(21(30)28-22)17-7-8-18(20(24)11-17)13-25-9-2-10-32/h3-8,11,14,25,32H,2,9-10,12-13H2,1H3,(H3,26,27,28,29,30,31).
What are the key properties of 1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea?
1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea has a molecular weight of 472.01 g/mol, XLogP of 4.13, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 118591468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).