2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one

C23H36N4O2 — CID 166614077

IUPAC2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one
SMILESCCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)Cc4c(C)nc(CC)[nH]c4=O)C3)CN12
InChIInChI=1S/C23H36N4O2/c1-4-7-18-8-6-9-20-17-10-16(13-27(18)20)12-26(14-17)22(28)11-19-15(3)24-21(5-2)25-23(19)29/h16-18,20H,4-14H2,1-3H3,(H,24,25,29)/t16-,17+,18-,20-/m0/s1
InChIKeyNLVUQGRPQWYZKI-DMUMMCEESA-N
MW400.57 g/mol
LogP2.68
Rot. Bonds5

About 2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one

2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one (PubChem CID 166614077) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one
PubChem CID166614077
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one
SMILESCCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)Cc4c(C)nc(CC)[nH]c4=O)C3)CN12
InChIInChI=1S/C23H36N4O2/c1-4-7-18-8-6-9-20-17-10-16(13-27(18)20)12-26(14-17)22(28)11-19-15(3)24-21(5-2)25-23(19)29/h16-18,20H,4-14H2,1-3H3,(H,24,25,29)/t16-,17+,18-,20-/m0/s1
InChIKeyNLVUQGRPQWYZKI-DMUMMCEESA-N
XLogP2.68
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

7-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136100599
2-(cyclopropylmethyl)-7-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136102746
5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136197095
5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136766210
5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136766211
5-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136766212
5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136766213
7-{4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]non-2-yl]butanoyl}-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one dihydrochloride
CID 157012764
(1R,8S,9S)-11-[(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 163313387
N-[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-ylmethyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide dihydrochloride
CID 168068648
(1R,2S,8R,9S)-8-[(2-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one hydrochloride
CID 168459401
5-{2-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone
CID 168462582

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one (CID 166614077) is 2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one is CCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)Cc4c(C)nc(CC)[nH]c4=O)C3)CN12.
What is the InChIKey of 2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one?
The InChIKey is NLVUQGRPQWYZKI-DMUMMCEESA-N. The full InChI is InChI=1S/C23H36N4O2/c1-4-7-18-8-6-9-20-17-10-16(13-27(18)20)12-26(14-17)22(28)11-19-15(3)24-21(5-2)25-23(19)29/h16-18,20H,4-14H2,1-3H3,(H,24,25,29)/t16-,17+,18-,20-/m0/s1.
What are the key properties of 2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one?
2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one has a molecular weight of 400.57 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-5-[2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 166614077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).