(5S)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one

C14H16F2N4O3 — CID 137209810

IUPAC(5S)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one
SMILESCN1CC[C@]2(CN(C(=O)c3cc(=O)[nH]cn3)CC(F)(F)C2)C1=O
InChIInChI=1S/C14H16F2N4O3/c1-19-3-2-13(12(19)23)5-14(15,16)7-20(6-13)11(22)9-4-10(21)18-8-17-9/h4,8H,2-3,5-7H2,1H3,(H,17,18,21)/t13-/m0/s1
InChIKeyHUTSVDYYKIFYNF-ZDUSSCGKSA-N
MW326.30 g/mol
LogP0.10
Rot. Bonds1

About (5S)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one

(5S)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 137209810) has the molecular formula C14H16F2N4O3 and a molecular weight of 326.30 g/mol. Its IUPAC name is (5S)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5S)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one
PubChem CID137209810
Molecular FormulaC14H16F2N4O3
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name(5S)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one
SMILESCN1CC[C@]2(CN(C(=O)c3cc(=O)[nH]cn3)CC(F)(F)C2)C1=O
InChIInChI=1S/C14H16F2N4O3/c1-19-3-2-13(12(19)23)5-14(15,16)7-20(6-13)11(22)9-4-10(21)18-8-17-9/h4,8H,2-3,5-7H2,1H3,(H,17,18,21)/t13-/m0/s1
InChIKeyHUTSVDYYKIFYNF-ZDUSSCGKSA-N
XLogP0.10
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

3-{[1-(2-Oxopyrrolidin-3-yl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943678
(5R)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one
CID 137209809
7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one
CID 137212875
1-ethyl-3-methyl-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]piperidine-3-carboxamide
CID 135859855
(3R)-1-ethyl-3-methyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperidine-3-carboxamide
CID 135889771
(3S)-1-ethyl-3-methyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperidine-3-carboxamide
CID 135889772
N-[(6-hydroxy-4-pyrimidinyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 136102778
N-[(6-hydroxy-4-pyrimidinyl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 136102791
(3R)-8-methyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 136768510
(3S)-8-methyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 136768511
2-(2-cyclopropyl-6-oxo-1H-pyrimidine-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 154865329

Frequently Asked Questions

What is the IUPAC name of (5S)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of (5S)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one (CID 137209810) is (5S)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (5S)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (5S)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one is CN1CC[C@]2(CN(C(=O)c3cc(=O)[nH]cn3)CC(F)(F)C2)C1=O.
What is the InChIKey of (5S)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is HUTSVDYYKIFYNF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16F2N4O3/c1-19-3-2-13(12(19)23)5-14(15,16)7-20(6-13)11(22)9-4-10(21)18-8-17-9/h4,8H,2-3,5-7H2,1H3,(H,17,18,21)/t13-/m0/s1.
What are the key properties of (5S)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one?
(5S)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 326.30 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7,7-difluoro-2-methyl-9-(6-oxo-1H-pyrimidine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 137209810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).