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

C13H18N4O3 — CID 43596052

IUPAC5-[(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)c3c[nH]c(=O)[nH]c3=O)C[C@@H]2C1
InChIInChI=1S/C13H18N4O3/c14-9-2-1-7-5-17(6-8(7)3-9)12(19)10-4-15-13(20)16-11(10)18/h4,7-9H,1-3,5-6,14H2,(H2,15,16,18,20)/t7-,8+,9?/m1/s1
InChIKeyDTPVWCMPBWRVQY-WGTSGOJVSA-N
MW278.31 g/mol
LogP-0.74
Rot. Bonds1

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

5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 43596052) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID43596052
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name5-[(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)c3c[nH]c(=O)[nH]c3=O)C[C@@H]2C1
InChIInChI=1S/C13H18N4O3/c14-9-2-1-7-5-17(6-8(7)3-9)12(19)10-4-15-13(20)16-11(10)18/h4,7-9H,1-3,5-6,14H2,(H2,15,16,18,20)/t7-,8+,9?/m1/s1
InChIKeyDTPVWCMPBWRVQY-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 5-[(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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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione (CID 43596052) is 5-[(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 5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(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)c3c[nH]c(=O)[nH]c3=O)C[C@@H]2C1.
What is the InChIKey of 5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is DTPVWCMPBWRVQY-WGTSGOJVSA-N. The full InChI is InChI=1S/C13H18N4O3/c14-9-2-1-7-5-17(6-8(7)3-9)12(19)10-4-15-13(20)16-11(10)18/h4,7-9H,1-3,5-6,14H2,(H2,15,16,18,20)/t7-,8+,9?/m1/s1.
What are the key properties of 5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione?
5-[(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 5-[(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 43596052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).