1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea

C21H14F4N6O2 — CID 11554339

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea
SMILESO=C(Nc1ccc(Nc2ncnc3[nH]ccc(=O)c23)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H14F4N6O2/c22-14-6-1-11(21(23,24)25)9-15(14)31-20(33)30-13-4-2-12(3-5-13)29-19-17-16(32)7-8-26-18(17)27-10-28-19/h1-10H,(H2,30,31,33)(H2,26,27,28,29,32)
InChIKeyFZAYWCRUTOJRMV-UHFFFAOYSA-N
MW458.38 g/mol
LogP4.86
Rot. Bonds4

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea (PubChem CID 11554339) has the molecular formula C21H14F4N6O2 and a molecular weight of 458.38 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea
PubChem CID11554339
Molecular FormulaC21H14F4N6O2
Molecular Weight458.38 g/mol
Exact Mass458.11
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea
SMILESO=C(Nc1ccc(Nc2ncnc3[nH]ccc(=O)c23)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H14F4N6O2/c22-14-6-1-11(21(23,24)25)9-15(14)31-20(33)30-13-4-2-12(3-5-13)29-19-17-16(32)7-8-26-18(17)27-10-28-19/h1-10H,(H2,30,31,33)(H2,26,27,28,29,32)
InChIKeyFZAYWCRUTOJRMV-UHFFFAOYSA-N
XLogP4.86
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea
CID 11619497
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea
CID 162395682
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166169667
4-(4-nitrosoanilino)-8H-pyrido[2,3-d]pyrimidin-5-one
CID 89005817
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea
CID 11547086
(Z)-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 78427114
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 123142884
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 141154356
1-[4-[4-amino-7-(1H-indol-6-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 18451070

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea (CID 11554339) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea is O=C(Nc1ccc(Nc2ncnc3[nH]ccc(=O)c23)cc1)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea?
The InChIKey is FZAYWCRUTOJRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N6O2/c22-14-6-1-11(21(23,24)25)9-15(14)31-20(33)30-13-4-2-12(3-5-13)29-19-17-16(32)7-8-26-18(17)27-10-28-19/h1-10H,(H2,30,31,33)(H2,26,27,28,29,32).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea has a molecular weight of 458.38 g/mol, XLogP of 4.86, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 11554339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).