1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one

C21H17F3N4O — CID 134290905

IUPAC1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one
SMILESCc1cc2cc(Nc3nc(=O)c(F)cn3Cc3ccc(F)c(F)c3)c(C)cc2[nH]1
InChIInChI=1S/C21H17F3N4O/c1-11-5-19-14(6-12(2)25-19)8-18(11)26-21-27-20(29)17(24)10-28(21)9-13-3-4-15(22)16(23)7-13/h3-8,10,25H,9H2,1-2H3,(H,26,27,29)
InChIKeyAHQDKDKDEGLQQK-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.55
Rot. Bonds4

About 1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one

1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one (PubChem CID 134290905) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one
PubChem CID134290905
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one
SMILESCc1cc2cc(Nc3nc(=O)c(F)cn3Cc3ccc(F)c(F)c3)c(C)cc2[nH]1
InChIInChI=1S/C21H17F3N4O/c1-11-5-19-14(6-12(2)25-19)8-18(11)26-21-27-20(29)17(24)10-28(21)9-13-3-4-15(22)16(23)7-13/h3-8,10,25H,9H2,1-2H3,(H,26,27,29)
InChIKeyAHQDKDKDEGLQQK-UHFFFAOYSA-N
XLogP4.55
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one with MolForge

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Related Compounds

N-[[2-[(cyclobutylmethylamino)methyl]-1H-indol-6-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 156442379
2-amino-6-(2-(1H-indol-6-yl)ethyl)pyrimidin-4(3H)-one
CID 135424789
(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enamide
CID 166627368
US11725010, Example 41
CID 156461952
US11725010, Example 120
CID 156748977
N-(2,5-dimethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 3852629
4-(1H-indol-6-ylmethylamino)-6-(2-methyl-6-phenyl-anilino)-1,3,5-triazin-2-ol
CID 136032570
N-(5-ethyl-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 162659329
1-(3-Ethyl-1,2-dimethylindol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 22416530
2-Amino-6-[2-(1H-indol-6-yl)ethyl]-3-methylpyrimidin-4(3H)-one
CID 11565240
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290547
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290699

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one (CID 134290905) is 1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one is Cc1cc2cc(Nc3nc(=O)c(F)cn3Cc3ccc(F)c(F)c3)c(C)cc2[nH]1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one?
The InChIKey is AHQDKDKDEGLQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-11-5-19-14(6-12(2)25-19)8-18(11)26-21-27-20(29)17(24)10-28(21)9-13-3-4-15(22)16(23)7-13/h3-8,10,25H,9H2,1-2H3,(H,26,27,29).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one has a molecular weight of 398.39 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one is sourced from PubChem (CID 134290905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).