6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione

C13H18N4O3 — CID 43596178

IUPAC6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione
SMILESNC1CC[C@@H]2CN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@@H]2C1
InChIInChI=1S/C13H18N4O3/c14-9-2-1-7-5-17(6-8(7)3-9)12(19)10-4-11(18)16-13(20)15-10/h4,7-9H,1-3,5-6,14H2,(H2,15,16,18,20)/t7-,8+,9?/m1/s1
InChIKeyLHMUTENPHLHPPV-WGTSGOJVSA-N
MW278.31 g/mol
LogP-0.74
Rot. Bonds1

About 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione

6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 43596178) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID43596178
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione
SMILESNC1CC[C@@H]2CN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@@H]2C1
InChIInChI=1S/C13H18N4O3/c14-9-2-1-7-5-17(6-8(7)3-9)12(19)10-4-11(18)16-13(20)15-10/h4,7-9H,1-3,5-6,14H2,(H2,15,16,18,20)/t7-,8+,9?/m1/s1
InChIKeyLHMUTENPHLHPPV-WGTSGOJVSA-N
XLogP-0.74
TPSA112.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one
CID 43596063
6-(3-pyrrolidin-2-ylpiperidine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 60979497
6-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 63259377
6-Amino-5-[(3,4-dimethylcyclohexyl)amino]-1-propylpyrimidine-2,4-dione
CID 64742887
6-Amino-5-[(3,4-dimethylcyclohexyl)amino]-1-methylpyrimidine-2,4-dione
CID 64743479
6-Amino-5-[(3,4-dimethylcyclohexyl)amino]-1-ethylpyrimidine-2,4-dione
CID 64743670
6-[[(3,4-Dimethylcyclohexyl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 64744038
6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 72912015
N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
CID 77087273
N-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 99934093
N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 99934095
6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 102679472

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione (CID 43596178) is 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione is NC1CC[C@@H]2CN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@@H]2C1.
What is the InChIKey of 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is LHMUTENPHLHPPV-WGTSGOJVSA-N. The full InChI is InChI=1S/C13H18N4O3/c14-9-2-1-7-5-17(6-8(7)3-9)12(19)10-4-11(18)16-13(20)15-10/h4,7-9H,1-3,5-6,14H2,(H2,15,16,18,20)/t7-,8+,9?/m1/s1.
What are the key properties of 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione?
6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 278.31 g/mol, XLogP of -0.74, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 43596178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).