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

C22H23ClFN5O3S — CID 118591787

IUPAC1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea
SMILESCSCCNCc1ccc(-c2cnc(NC(=O)Nc3ccccc3OCF)[nH]c2=O)cc1Cl
InChIInChI=1S/C22H23ClFN5O3S/c1-33-9-8-25-11-15-7-6-14(10-17(15)23)16-12-26-21(28-20(16)30)29-22(31)27-18-4-2-3-5-19(18)32-13-24/h2-7,10,12,25H,8-9,11,13H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyKSWNZLDFANBRJL-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.49
Rot. Bonds10

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

1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea (PubChem CID 118591787) has the molecular formula C22H23ClFN5O3S and a molecular weight of 491.98 g/mol. Its IUPAC name is 1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea
PubChem CID118591787
Molecular FormulaC22H23ClFN5O3S
Molecular Weight491.98 g/mol
Exact Mass491.12
IUPAC Name1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea
SMILESCSCCNCc1ccc(-c2cnc(NC(=O)Nc3ccccc3OCF)[nH]c2=O)cc1Cl
InChIInChI=1S/C22H23ClFN5O3S/c1-33-9-8-25-11-15-7-6-14(10-17(15)23)16-12-26-21(28-20(16)30)29-22(31)27-18-4-2-3-5-19(18)32-13-24/h2-7,10,12,25H,8-9,11,13H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyKSWNZLDFANBRJL-UHFFFAOYSA-N
XLogP4.49
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]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-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea
CID 140947569
1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 89492770
1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea
CID 118591468
4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid
CID 66581679
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-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea
CID 118591561
1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
CID 118591502
1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea
CID 52919025
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-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
CID 118591484
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea?
The IUPAC name of 1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea (CID 118591787) is 1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea is CSCCNCc1ccc(-c2cnc(NC(=O)Nc3ccccc3OCF)[nH]c2=O)cc1Cl.
What is the InChIKey of 1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea?
The InChIKey is KSWNZLDFANBRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O3S/c1-33-9-8-25-11-15-7-6-14(10-17(15)23)16-12-26-21(28-20(16)30)29-22(31)27-18-4-2-3-5-19(18)32-13-24/h2-7,10,12,25H,8-9,11,13H2,1H3,(H3,26,27,28,29,30,31).
What are the key properties of 1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea?
1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea has a molecular weight of 491.98 g/mol, XLogP of 4.49, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-chloro-4-[(2-methylsulfanylethylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea is sourced from PubChem (CID 118591787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).