1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H15F3N6O2 — CID 11487494

IUPAC1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1c(=O)ccn2-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H15F3N6O2/c22-21(23,24)12-2-1-3-14(10-12)29-20(32)28-13-4-6-15(7-5-13)30-9-8-16(31)17-18(25)26-11-27-19(17)30/h1-11H,(H2,25,26,27)(H2,28,29,32)
InChIKeyDRWWXSLSLXFWTF-UHFFFAOYSA-N
MW440.39 g/mol
LogP4.03
Rot. Bonds3

About 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 11487494) has the molecular formula C21H15F3N6O2 and a molecular weight of 440.39 g/mol. Its IUPAC name is 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID11487494
Molecular FormulaC21H15F3N6O2
Molecular Weight440.39 g/mol
Exact Mass440.12
IUPAC Name1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1c(=O)ccn2-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H15F3N6O2/c22-21(23,24)12-2-1-3-14(10-12)29-20(32)28-13-4-6-15(7-5-13)30-9-8-16(31)17-18(25)26-11-27-19(17)30/h1-11H,(H2,25,26,27)(H2,28,29,32)
InChIKeyDRWWXSLSLXFWTF-UHFFFAOYSA-N
XLogP4.03
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11339648
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea
CID 11178601
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2-fluorophenyl)urea
CID 11406634
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,4-difluorophenyl)urea
CID 11395695
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea
CID 11385235
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea
CID 68560080
N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide
CID 11569537
1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 23154952
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10127473
1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122419229
4-amino-8-(4-nitrosophenyl)pyrido[2,3-d]pyrimidin-5-one
CID 143128155
N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-cyanobenzenesulfonamide
CID 11676077

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 11487494) is 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1ncnc2c1c(=O)ccn2-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DRWWXSLSLXFWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O2/c22-21(23,24)12-2-1-3-14(10-12)29-20(32)28-13-4-6-15(7-5-13)30-9-8-16(31)17-18(25)26-11-27-19(17)30/h1-11H,(H2,25,26,27)(H2,28,29,32).
What are the key properties of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 440.39 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11487494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).