1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea

C21H14F4N6O2 — CID 11178601

IUPAC1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1c(=O)ccn2-c1ccc(NC(=O)Nc2c(F)cccc2C(F)(F)F)cc1
InChIInChI=1S/C21H14F4N6O2/c22-14-3-1-2-13(21(23,24)25)17(14)30-20(33)29-11-4-6-12(7-5-11)31-9-8-15(32)16-18(26)27-10-28-19(16)31/h1-10H,(H2,26,27,28)(H2,29,30,33)
InChIKeySMCZQWWBGCCPGR-UHFFFAOYSA-N
MW458.38 g/mol
LogP4.16
Rot. Bonds3

About 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea

1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea (PubChem CID 11178601) has the molecular formula C21H14F4N6O2 and a molecular weight of 458.38 g/mol. Its IUPAC name is 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea
PubChem CID11178601
Molecular FormulaC21H14F4N6O2
Molecular Weight458.38 g/mol
Exact Mass458.11
IUPAC Name1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1c(=O)ccn2-c1ccc(NC(=O)Nc2c(F)cccc2C(F)(F)F)cc1
InChIInChI=1S/C21H14F4N6O2/c22-14-3-1-2-13(21(23,24)25)17(14)30-20(33)29-11-4-6-12(7-5-11)31-9-8-15(32)16-18(26)27-10-28-19(16)31/h1-10H,(H2,26,27,28)(H2,29,30,33)
InChIKeySMCZQWWBGCCPGR-UHFFFAOYSA-N
XLogP4.16
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea with MolForge

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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-fluorophenyl)urea
CID 11406634
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11487494
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-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea
CID 68560080
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
4-amino-8-phenylpyrido[2,3-d]pyrimidin-5-one
CID 68561547
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]-2-chloro-5-(trifluoromethyl)benzenesulfonamide
CID 11569537
1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 23154952
N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 45483746
1-(4-aminophenyl)-3-(2,6-difluorophenyl)urea
CID 43469078

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea (CID 11178601) is 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea is Nc1ncnc2c1c(=O)ccn2-c1ccc(NC(=O)Nc2c(F)cccc2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea?
The InChIKey is SMCZQWWBGCCPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N6O2/c22-14-3-1-2-13(21(23,24)25)17(14)30-20(33)29-11-4-6-12(7-5-11)31-9-8-15(32)16-18(26)27-10-28-19(16)31/h1-10H,(H2,26,27,28)(H2,29,30,33).
What are the key properties of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea has a molecular weight of 458.38 g/mol, XLogP of 4.16, 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-[2-fluoro-6-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11178601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).