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

C21H14F4N6O2 — CID 11619497

IUPAC1-[4-fluoro-3-(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)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H14F4N6O2/c22-15-6-5-13(9-14(15)21(23,24)25)31-20(33)30-12-3-1-11(2-4-12)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)
InChIKeyNURNUDOFBHGRRC-UHFFFAOYSA-N
MW458.38 g/mol
LogP4.86
Rot. Bonds4

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

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea (PubChem CID 11619497) has the molecular formula C21H14F4N6O2 and a molecular weight of 458.38 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea
PubChem CID11619497
Molecular FormulaC21H14F4N6O2
Molecular Weight458.38 g/mol
Exact Mass458.11
IUPAC Name1-[4-fluoro-3-(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)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H14F4N6O2/c22-15-6-5-13(9-14(15)21(23,24)25)31-20(33)30-12-3-1-11(2-4-12)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)
InChIKeyNURNUDOFBHGRRC-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-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea
CID 11554339
4-(4-nitrosoanilino)-8H-pyrido[2,3-d]pyrimidin-5-one
CID 89005817
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
CID 47456942
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 25231150
1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea
CID 16777157
5-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 81312479
1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11856732
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea
CID 162675733
6-chloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-amine
CID 63729794
2,6-difluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
CID 23276641
N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118233975

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea (CID 11619497) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-[4-fluoro-3-(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)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea?
The InChIKey is NURNUDOFBHGRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N6O2/c22-15-6-5-13(9-14(15)21(23,24)25)31-20(33)30-12-3-1-11(2-4-12)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-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea?
1-[4-fluoro-3-(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-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 11619497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).