2-cyclopropyl-5-[7-(trifluoromethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one

C14H16F3N3O3 — CID 138055246

IUPAC2-cyclopropyl-5-[7-(trifluoromethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cnc(C2CC2)[nH]c1=O)N1CCOC(C(F)(F)F)CC1
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)10-3-4-20(5-6-23-10)13(22)9-7-18-11(8-1-2-8)19-12(9)21/h7-8,10H,1-6H2,(H,18,19,21)
InChIKeySDFVEPZSUNUBCA-UHFFFAOYSA-N
MW331.29 g/mol
LogP1.44
Rot. Bonds2

About 2-cyclopropyl-5-[7-(trifluoromethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one

2-cyclopropyl-5-[7-(trifluoromethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one (PubChem CID 138055246) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-cyclopropyl-5-[7-(trifluoromethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-5-[7-(trifluoromethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one
PubChem CID138055246
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name2-cyclopropyl-5-[7-(trifluoromethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cnc(C2CC2)[nH]c1=O)N1CCOC(C(F)(F)F)CC1
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)10-3-4-20(5-6-23-10)13(22)9-7-18-11(8-1-2-8)19-12(9)21/h7-8,10H,1-6H2,(H,18,19,21)
InChIKeySDFVEPZSUNUBCA-UHFFFAOYSA-N
XLogP1.44
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-isopropyl-5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyrimidin-4(3H)-one
CID 56874336
2-cyclopropyl-5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyrimidin-4(3H)-one
CID 56867505
2-cyclopropyl-5-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyrimidin-6-one
CID 95539293
2-cyclopropyl-5-[(2R)-2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyrimidin-6-one
CID 95539294
2-propan-2-yl-5-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyrimidin-6-one
CID 95554072
2-propan-2-yl-5-[(2R)-2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyrimidin-6-one
CID 95554073
2-cyclopropyl-5-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}carbonyl)pyrimidin-4(3H)-one
CID 118767256
2-cyclopropyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 124205482
2-cyclopropyl-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 125516514
2-cyclopropyl-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 125516515
2-cyclopropyl-5-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one
CID 126428602
2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one
CID 126428606

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[7-(trifluoromethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-5-[7-(trifluoromethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one (CID 138055246) is 2-cyclopropyl-5-[7-(trifluoromethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-5-[7-(trifluoromethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-5-[7-(trifluoromethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one is O=C(c1cnc(C2CC2)[nH]c1=O)N1CCOC(C(F)(F)F)CC1.
What is the InChIKey of 2-cyclopropyl-5-[7-(trifluoromethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is SDFVEPZSUNUBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c15-14(16,17)10-3-4-20(5-6-23-10)13(22)9-7-18-11(8-1-2-8)19-12(9)21/h7-8,10H,1-6H2,(H,18,19,21).
What are the key properties of 2-cyclopropyl-5-[7-(trifluoromethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one?
2-cyclopropyl-5-[7-(trifluoromethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 331.29 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[7-(trifluoromethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 138055246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).