2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

C14H18F3N5O4 — CID 154868299

IUPAC2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCNNCC1
InChIInChI=1S/C12H17N5O2.C2HF3O2/c18-10-7-9(15-11(16-10)8-1-2-8)12(19)17-5-3-13-14-4-6-17;3-2(4,5)1(6)7/h7-8,13-14H,1-6H2,(H,15,16,18);(H,6,7)
InChIKeyUGYMBWRNFHSCES-UHFFFAOYSA-N
MW377.32 g/mol
LogP-0.17
Rot. Bonds2

About 2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 154868299) has the molecular formula C14H18F3N5O4 and a molecular weight of 377.32 g/mol. Its IUPAC name is 2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
PubChem CID154868299
Molecular FormulaC14H18F3N5O4
Molecular Weight377.32 g/mol
Exact Mass377.13
IUPAC Name2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCNNCC1
InChIInChI=1S/C12H17N5O2.C2HF3O2/c18-10-7-9(15-11(16-10)8-1-2-8)12(19)17-5-3-13-14-4-6-17;3-2(4,5)1(6)7/h7-8,13-14H,1-6H2,(H,15,16,18);(H,6,7)
InChIKeyUGYMBWRNFHSCES-UHFFFAOYSA-N
XLogP-0.17
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopropyl-4-[3-(2-oxopyrrolidin-1-yl)azetidine-1-carbonyl]-1H-pyrimidin-6-one
CID 166256963
2-cyclopropyl-4-[4-(1,2-oxazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 154865946
4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one
CID 154867937
8-(2-cyclopropyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one
CID 154851363
8-(2-cyclopropyl-6-oxo-1H-pyrimidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 154851362
N-[1-(2-cyclopropyl-6-oxo-1H-pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropanecarboxamide
CID 154865325
2-cyclopropyl-4-[(2R)-2-(difluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
CID 138005041
2-(2-cyclopropyl-6-oxo-1H-pyrimidine-4-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 154851341
4-(8-acetyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 167966173
2-(2-cyclopropyl-6-oxo-1H-pyrimidine-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 154865329
2-cyclopropyl-4-[(1S,5S)-1-methyl-2-azabicyclo[3.2.0]heptane-2-carbonyl]-1H-pyrimidin-6-one
CID 166283772
2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide
CID 136982840

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (CID 154868299) is 2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCNNCC1.
What is the InChIKey of 2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is UGYMBWRNFHSCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2.C2HF3O2/c18-10-7-9(15-11(16-10)8-1-2-8)12(19)17-5-3-13-14-4-6-17;3-2(4,5)1(6)7/h7-8,13-14H,1-6H2,(H,15,16,18);(H,6,7).
What are the key properties of 2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 377.32 g/mol, XLogP of -0.17, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154868299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).