1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione

C19H21N5O4 — CID 72863080

IUPAC1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione
SMILESCn1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccn2)C3)c(=O)[nH]c1=O
InChIInChI=1S/C19H21N5O4/c1-22-11-14(16(25)21-19(22)28)17(26)24-9-12-5-6-13(24)10-23(8-12)18(27)15-4-2-3-7-20-15/h2-4,7,11-13H,5-6,8-10H2,1H3,(H,21,25,28)/t12-,13+/m0/s1
InChIKeyJFFIGOFZLMGPMB-QWHCGFSZSA-N
MW383.41 g/mol
LogP-0.15
Rot. Bonds2

About 1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione

1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione (PubChem CID 72863080) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is 1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione
PubChem CID72863080
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione
SMILESCn1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccn2)C3)c(=O)[nH]c1=O
InChIInChI=1S/C19H21N5O4/c1-22-11-14(16(25)21-19(22)28)17(26)24-9-12-5-6-13(24)10-23(8-12)18(27)15-4-2-3-7-20-15/h2-4,7,11-13H,5-6,8-10H2,1H3,(H,21,25,28)/t12-,13+/m0/s1
InChIKeyJFFIGOFZLMGPMB-QWHCGFSZSA-N
XLogP-0.15
TPSA108.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione
CID 70768795
[(1R,5S)-6-(1-methylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 164642742
[(1S,5R)-6-(5-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 72893068
[(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 72892379
(1S,5R)-N-benzyl-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72847915
5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione
CID 72908243
5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 72857451
2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133138754
3-(2-methylimidazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72852355
[(1S,5R)-6-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 72852290
[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 133138684
6-methyl-3-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
CID 72873074

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione (CID 72863080) is 1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione is Cn1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccn2)C3)c(=O)[nH]c1=O.
What is the InChIKey of 1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione?
The InChIKey is JFFIGOFZLMGPMB-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-22-11-14(16(25)21-19(22)28)17(26)24-9-12-5-6-13(24)10-23(8-12)18(27)15-4-2-3-7-20-15/h2-4,7,11-13H,5-6,8-10H2,1H3,(H,21,25,28)/t12-,13+/m0/s1.
What are the key properties of 1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione?
1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione has a molecular weight of 383.41 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione is sourced from PubChem (CID 72863080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).