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

C20H14F4N4O — CID 134291047

IUPAC5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)ccc2[nH]ccc12
InChIInChI=1S/C20H14F4N4O/c1-10-12-4-5-25-17(12)3-2-16(10)26-20-27-19(29)15(23)9-28(20)8-11-6-13(21)18(24)14(22)7-11/h2-7,9,25H,8H2,1H3,(H,26,27,29)
InChIKeyQDXGTLJIPKFBEK-UHFFFAOYSA-N
MW402.35 g/mol
LogP4.38
Rot. Bonds4

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

5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291047) has the molecular formula C20H14F4N4O and a molecular weight of 402.35 g/mol. Its IUPAC name is 5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291047
Molecular FormulaC20H14F4N4O
Molecular Weight402.35 g/mol
Exact Mass402.11
IUPAC Name5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)ccc2[nH]ccc12
InChIInChI=1S/C20H14F4N4O/c1-10-12-4-5-25-17(12)3-2-16(10)26-20-27-19(29)15(23)9-28(20)8-11-6-13(21)18(24)14(22)7-11/h2-7,9,25H,8H2,1H3,(H,26,27,29)
InChIKeyQDXGTLJIPKFBEK-UHFFFAOYSA-N
XLogP4.38
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one with MolForge

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Related Compounds

5-(methoxymethyl)-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291516
5-fluoro-2-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291490
2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291709
5-fluoro-2-(methylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 145173824
5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291166
5-fluoro-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291510
5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291016
2-(5-chloro-2-ethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291467
5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291707
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 160805428
5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291159
2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290999

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291047) is 5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)ccc2[nH]ccc12.
What is the InChIKey of 5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is QDXGTLJIPKFBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O/c1-10-12-4-5-25-17(12)3-2-16(10)26-20-27-19(29)15(23)9-28(20)8-11-6-13(21)18(24)14(22)7-11/h2-7,9,25H,8H2,1H3,(H,26,27,29).
What are the key properties of 5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 402.35 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).