2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one

C20H30N4O2 — CID 166620242

IUPAC2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one
SMILESCCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4cnc(C)[nH]c4=O)C3)CN12
InChIInChI=1S/C20H30N4O2/c1-3-5-16-6-4-7-18-15-8-14(11-24(16)18)10-23(12-15)20(26)17-9-21-13(2)22-19(17)25/h9,14-16,18H,3-8,10-12H2,1-2H3,(H,21,22,25)/t14-,15+,16-,18-/m0/s1
InChIKeyYABCVFWLWAGAGH-DFGXFYAUSA-N
MW358.49 g/mol
LogP2.19
Rot. Bonds3

About 2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one

2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one (PubChem CID 166620242) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one
PubChem CID166620242
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one
SMILESCCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4cnc(C)[nH]c4=O)C3)CN12
InChIInChI=1S/C20H30N4O2/c1-3-5-16-6-4-7-18-15-8-14(11-24(16)18)10-23(12-15)20(26)17-9-21-13(2)22-19(17)25/h9,14-16,18H,3-8,10-12H2,1-2H3,(H,21,22,25)/t14-,15+,16-,18-/m0/s1
InChIKeyYABCVFWLWAGAGH-DFGXFYAUSA-N
XLogP2.19
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

(4aS*,8aR*)-1-butyl-6-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56897289
(4aS*,8aR*)-1-isobutyl-6-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56903942
1-butyl-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 156603530
5-{[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4(3H)-pyrimidinone
CID 163316255
5-{[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-2-methyl-4(3H)-pyrimidinone
CID 163318296
(1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164689051
2-methyl-6-{[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 164692867
3-{[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one formate
CID 165419296
6-methyl-3-{[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 166619036
N-[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-ylmethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide dihydrochloride
CID 168063476
N-[[(1R,2S,8R,9S)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]butanamide
CID 168467500
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride
CID 171325028

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one (CID 166620242) is 2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one is CCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4cnc(C)[nH]c4=O)C3)CN12.
What is the InChIKey of 2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is YABCVFWLWAGAGH-DFGXFYAUSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-3-5-16-6-4-7-18-15-8-14(11-24(16)18)10-23(12-15)20(26)17-9-21-13(2)22-19(17)25/h9,14-16,18H,3-8,10-12H2,1-2H3,(H,21,22,25)/t14-,15+,16-,18-/m0/s1.
What are the key properties of 2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one?
2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 358.49 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 166620242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).