2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one

C20H21F3N6O2 — CID 139437755

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
SMILESCCc1nc2c(C)nc(-c3c(OC)ncnc3C3CC3)nc2n(C(C)C(F)(F)F)c1=O
InChIInChI=1S/C20H21F3N6O2/c1-5-12-19(30)29(10(3)20(21,22)23)17-14(27-12)9(2)26-16(28-17)13-15(11-6-7-11)24-8-25-18(13)31-4/h8,10-11H,5-7H2,1-4H3
InChIKeyBCDGMTHIFFYLHO-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.52
Rot. Bonds5

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one (PubChem CID 139437755) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
PubChem CID139437755
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
SMILESCCc1nc2c(C)nc(-c3c(OC)ncnc3C3CC3)nc2n(C(C)C(F)(F)F)c1=O
InChIInChI=1S/C20H21F3N6O2/c1-5-12-19(30)29(10(3)20(21,22)23)17-14(27-12)9(2)26-16(28-17)13-15(11-6-7-11)24-8-25-18(13)31-4/h8,10-11H,5-7H2,1-4H3
InChIKeyBCDGMTHIFFYLHO-UHFFFAOYSA-N
XLogP3.52
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine
CID 139437423
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,6-dimethyl-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4,5-diamine
CID 139437458
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-[[(2Z,4E)-2-(methylideneamino)-5-(methylsulfonimidoyl)hexa-2,4-dienyl]amino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
CID 146199339
(2E,4Z)-6-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-7-oxo-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-6-yl]amino]-5-(methylideneamino)hexa-2,4-diene-2-sulfonamide
CID 146199349
2-[4-Cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-propyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 162378779
2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]pteridin-7-one
CID 170707603
tert-butyl (4Z)-4-(1-amino-2,2,2-trifluoroethylidene)-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)iminopiperidine-1-carboxylate
CID 172596758
2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-6H-pyrido[2,3-d]pyrimidin-7-one
CID 176008672
8-(1-Cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-(2-propylpentylamino)pteridin-7-one
CID 138713359
4-N-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidine-4,5-diamine
CID 139437359
4-N-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidine-4,5-diamine
CID 139437365
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methyl-4-N-(2-methylpropyl)pyrimidine-4,5-diamine
CID 139437378

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one (CID 139437755) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one is CCc1nc2c(C)nc(-c3c(OC)ncnc3C3CC3)nc2n(C(C)C(F)(F)F)c1=O.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one?
The InChIKey is BCDGMTHIFFYLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-5-12-19(30)29(10(3)20(21,22)23)17-14(27-12)9(2)26-16(28-17)13-15(11-6-7-11)24-8-25-18(13)31-4/h8,10-11H,5-7H2,1-4H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one has a molecular weight of 434.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-4-methyl-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one is sourced from PubChem (CID 139437755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).