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

C23H27N5O3S — CID 118591502

IUPAC1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
SMILESCc1ccccc1NC(=O)Nc1ncc(-c2ccc(CNCCCS(C)=O)cc2)c(=O)[nH]1
InChIInChI=1S/C23H27N5O3S/c1-16-6-3-4-7-20(16)26-23(30)28-22-25-15-19(21(29)27-22)18-10-8-17(9-11-18)14-24-12-5-13-32(2)31/h3-4,6-11,15,24H,5,12-14H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyOPOMZXZXRVUKKQ-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.25
Rot. Bonds9

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

1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea (PubChem CID 118591502) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
PubChem CID118591502
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
SMILESCc1ccccc1NC(=O)Nc1ncc(-c2ccc(CNCCCS(C)=O)cc2)c(=O)[nH]1
InChIInChI=1S/C23H27N5O3S/c1-16-6-3-4-7-20(16)26-23(30)28-22-25-15-19(21(29)27-22)18-10-8-17(9-11-18)14-24-12-5-13-32(2)31/h3-4,6-11,15,24H,5,12-14H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyOPOMZXZXRVUKKQ-UHFFFAOYSA-N
XLogP3.25
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
CID 118591484
1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
CID 118591686
4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid
CID 66581679
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea
CID 118591572
1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
CID 118591503
1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
CID 53378658
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-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea
CID 118591468
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2,5-difluoro-4-methylphenoxy)ethyl]urea
CID 118591664
1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea
CID 118591787
4-[3-aminopropyl-[[4-[2-[(2,4-difluoro-5-methylphenyl)carbamoylamino]-6-oxo-1H-pyrimidin-5-yl]phenyl]methyl]amino]butanoic acid
CID 118591523
1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
CID 118591566

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea (CID 118591502) is 1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea is Cc1ccccc1NC(=O)Nc1ncc(-c2ccc(CNCCCS(C)=O)cc2)c(=O)[nH]1.
What is the InChIKey of 1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea?
The InChIKey is OPOMZXZXRVUKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16-6-3-4-7-20(16)26-23(30)28-22-25-15-19(21(29)27-22)18-10-8-17(9-11-18)14-24-12-5-13-32(2)31/h3-4,6-11,15,24H,5,12-14H2,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of 1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea?
1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea has a molecular weight of 453.57 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea is sourced from PubChem (CID 118591502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).