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

C22H19F3N4O2 — CID 134291516

IUPAC5-(methoxymethyl)-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOCc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2ccc3[nH]ccc3c2C)nc1=O
InChIInChI=1S/C22H19F3N4O2/c1-12-15-5-6-26-19(15)4-3-18(12)27-22-28-21(30)14(11-31-2)10-29(22)9-13-7-16(23)20(25)17(24)8-13/h3-8,10,26H,9,11H2,1-2H3,(H,27,28,30)
InChIKeyPCNQMKSNFWHDAM-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.39
Rot. Bonds6

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

5-(methoxymethyl)-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291516) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 5-(methoxymethyl)-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-(methoxymethyl)-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291516
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name5-(methoxymethyl)-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOCc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2ccc3[nH]ccc3c2C)nc1=O
InChIInChI=1S/C22H19F3N4O2/c1-12-15-5-6-26-19(15)4-3-18(12)27-22-28-21(30)14(11-31-2)10-29(22)9-13-7-16(23)20(25)17(24)8-13/h3-8,10,26H,9,11H2,1-2H3,(H,27,28,30)
InChIKeyPCNQMKSNFWHDAM-UHFFFAOYSA-N
XLogP4.39
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291047
5-fluoro-2-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291490
5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
5-fluoro-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291510
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
5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291016
2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291709
2-(5-chloro-2-ethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291467
5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291166
5-fluoro-2-(methylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 145173824

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-(methoxymethyl)-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291516) is 5-(methoxymethyl)-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-(methoxymethyl)-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-(methoxymethyl)-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COCc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2ccc3[nH]ccc3c2C)nc1=O.
What is the InChIKey of 5-(methoxymethyl)-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is PCNQMKSNFWHDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-12-15-5-6-26-19(15)4-3-18(12)27-22-28-21(30)14(11-31-2)10-29(22)9-13-7-16(23)20(25)17(24)8-13/h3-8,10,26H,9,11H2,1-2H3,(H,27,28,30).
What are the key properties of 5-(methoxymethyl)-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-(methoxymethyl)-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 428.41 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).