1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H19ClF4N6O2S — CID 67063180

IUPAC1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN1C(=O)N(c2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)c(F)cc2Cl)Cc2cnc(SC)nc21
InChIInChI=1S/C23H19ClF4N6O2S/c1-3-33-19-12(10-29-21(32-19)37-2)11-34(22(33)36)18-9-17(16(25)8-15(18)24)31-20(35)30-14-6-4-5-13(7-14)23(26,27)28/h4-10H,3,11H2,1-2H3,(H2,30,31,35)
InChIKeyLEUTXDKNIVCJLO-UHFFFAOYSA-N
MW554.96 g/mol
LogP6.62
Rot. Bonds5

About 1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 67063180) has the molecular formula C23H19ClF4N6O2S and a molecular weight of 554.96 g/mol. Its IUPAC name is 1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID67063180
Molecular FormulaC23H19ClF4N6O2S
Molecular Weight554.96 g/mol
Exact Mass554.09
IUPAC Name1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN1C(=O)N(c2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)c(F)cc2Cl)Cc2cnc(SC)nc21
InChIInChI=1S/C23H19ClF4N6O2S/c1-3-33-19-12(10-29-21(32-19)37-2)11-34(22(33)36)18-9-17(16(25)8-15(18)24)31-20(35)30-14-6-4-5-13(7-14)23(26,27)28/h4-10H,3,11H2,1-2H3,(H2,30,31,35)
InChIKeyLEUTXDKNIVCJLO-UHFFFAOYSA-N
XLogP6.62
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.96
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[4-chloro-5-[4-ethyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68984349
N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 162761614
1-[4-(aminomethyl)-5-(7-amino-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 174593366
4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 71735692
N-[3-(7-chloro-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 59487081
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
1-(3-amino-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 63063127
3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide
CID 162761597
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 17012734
N-[3-[1-ethyl-7-(N-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 91521239
2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2982579

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 67063180) is 1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCN1C(=O)N(c2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)c(F)cc2Cl)Cc2cnc(SC)nc21.
What is the InChIKey of 1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is LEUTXDKNIVCJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N6O2S/c1-3-33-19-12(10-29-21(32-19)37-2)11-34(22(33)36)18-9-17(16(25)8-15(18)24)31-20(35)30-14-6-4-5-13(7-14)23(26,27)28/h4-10H,3,11H2,1-2H3,(H2,30,31,35).
What are the key properties of 1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 554.96 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-(1-ethyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67063180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).