5-fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C20H14F4N4O — CID 134291079

IUPAC5-fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCn1ccc2c(Nc3nc(=O)c(F)cn3Cc3cc(F)c(F)c(F)c3)cccc21
InChIInChI=1S/C20H14F4N4O/c1-27-6-5-12-16(3-2-4-17(12)27)25-20-26-19(29)15(23)10-28(20)9-11-7-13(21)18(24)14(22)8-11/h2-8,10H,9H2,1H3,(H,25,26,29)
InChIKeyUPZBAHAQMVFOKJ-UHFFFAOYSA-N
MW402.35 g/mol
LogP4.08
Rot. Bonds4

About 5-fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

5-fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291079) has the molecular formula C20H14F4N4O and a molecular weight of 402.35 g/mol. Its IUPAC name is 5-fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291079
Molecular FormulaC20H14F4N4O
Molecular Weight402.35 g/mol
Exact Mass402.11
IUPAC Name5-fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCn1ccc2c(Nc3nc(=O)c(F)cn3Cc3cc(F)c(F)c(F)c3)cccc21
InChIInChI=1S/C20H14F4N4O/c1-27-6-5-12-16(3-2-4-17(12)27)25-20-26-19(29)15(23)10-28(20)9-11-7-13(21)18(24)14(22)8-11/h2-8,10H,9H2,1H3,(H,25,26,29)
InChIKeyUPZBAHAQMVFOKJ-UHFFFAOYSA-N
XLogP4.08
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-1H-indol-4-yl-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 10314759
1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-1H-indol-4-ylurea
CID 10338001
1-(3-cyano-1-methyl-1H-indol-6-yl)-3-phenylurea
CID 510913
Aminopyrimidine deriv. 10
CID 6539888
1-[(3-fluorophenyl)methyl]-3-1H-indol-4-ylurea
CID 24768221
2-anilino-N-[2-(2-methylindol-1-yl)ethyl]pyrimidine-5-carboxamide
CID 90680605
N-[3-[(2-phenyl-1H-pyrrolo[3,2-c]pyridin-4-yl)amino]phenyl]acetamide
CID 117769787
1-[(4-fluorophenyl)methyl]-3-1H-indol-4-ylurea
CID 24768222
1-(1-Methylindol-6-yl)-3-(2-methylquinolin-4-yl)urea
CID 44534255
1-(8-Fluoroquinolin-4-yl)-3-(1-methyl-2,3-dihydroindol-5-yl)urea
CID 54586457
2-(ethylamino)-N-[2-(2-methylindol-1-yl)ethyl]pyrimidine-5-carboxamide
CID 72932550
5-fluoro-N-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)indole-1-carboxamide
CID 118712404

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291079) is 5-fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cn1ccc2c(Nc3nc(=O)c(F)cn3Cc3cc(F)c(F)c(F)c3)cccc21.
What is the InChIKey of 5-fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is UPZBAHAQMVFOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O/c1-27-6-5-12-16(3-2-4-17(12)27)25-20-26-19(29)15(23)10-28(20)9-11-7-13(21)18(24)14(22)8-11/h2-8,10H,9H2,1H3,(H,25,26,29).
What are the key properties of 5-fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 402.35 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1-methylindol-4-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).