11-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C17H17F3N4O — CID 146077818

IUPAC11-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nc(N2CC3CC(C2)c2cccc(=O)n2C3)cc(C(F)(F)F)n1
InChIInChI=1S/C17H17F3N4O/c1-10-21-14(17(18,19)20)6-15(22-10)23-7-11-5-12(9-23)13-3-2-4-16(25)24(13)8-11/h2-4,6,11-12H,5,7-9H2,1H3
InChIKeyKEQXFJZWZMNKJP-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.59
Rot. Bonds1

About 11-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 146077818) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is 11-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID146077818
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name11-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nc(N2CC3CC(C2)c2cccc(=O)n2C3)cc(C(F)(F)F)n1
InChIInChI=1S/C17H17F3N4O/c1-10-21-14(17(18,19)20)6-15(22-10)23-7-11-5-12(9-23)13-3-2-4-16(25)24(13)8-11/h2-4,6,11-12H,5,7-9H2,1H3
InChIKeyKEQXFJZWZMNKJP-UHFFFAOYSA-N
XLogP2.59
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-6-methylpyridin-2(1H)-one
CID 44409888
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-5-(trifluoromethyl)pyridin-2(1H)-one
CID 44409913
(1S,5R)-3-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 56905878
1-[4-[4-(2-Tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one
CID 67244160
1-[2-[4-(6-Methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 38711308
(1S,5S)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 56916957
11-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 76440138
6-(Propan-2-yl)-3-({1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126942174
3-{[1-(2-Cyclopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943524
3-{[1-(2-Cyclopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]methyl}-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943960
11-(6-Ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
CID 146077817
2-{4-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 154829247

Frequently Asked Questions

What is the IUPAC name of 11-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 146077818) is 11-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1nc(N2CC3CC(C2)c2cccc(=O)n2C3)cc(C(F)(F)F)n1.
What is the InChIKey of 11-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KEQXFJZWZMNKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c1-10-21-14(17(18,19)20)6-15(22-10)23-7-11-5-12(9-23)13-3-2-4-16(25)24(13)8-11/h2-4,6,11-12H,5,7-9H2,1H3.
What are the key properties of 11-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 350.34 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 146077818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).