(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione

C7H11N3O2 — CID 86318590

IUPAC(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione
SMILESO=C1NC(=O)[C@@H]2CNCC[C@H]2N1
InChIInChI=1S/C7H11N3O2/c11-6-4-3-8-2-1-5(4)9-7(12)10-6/h4-5,8H,1-3H2,(H2,9,10,11,12)/t4-,5-/m1/s1
InChIKeySPVDQNNQVVLHFS-RFZPGFLSSA-N
MW169.18 g/mol
LogP-1.20
Rot. Bonds

About (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione

(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 86318590) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione
PubChem CID86318590
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione
SMILESO=C1NC(=O)[C@@H]2CNCC[C@H]2N1
InChIInChI=1S/C7H11N3O2/c11-6-4-3-8-2-1-5(4)9-7(12)10-6/h4-5,8H,1-3H2,(H2,9,10,11,12)/t4-,5-/m1/s1
InChIKeySPVDQNNQVVLHFS-RFZPGFLSSA-N
XLogP-1.20
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 52987586
(1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione
CID 55287478
4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 45024460
(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride
CID 154847327
7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 45036116
2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione;hydrochloride
CID 57476085
1,2,3,4,4a,7a-hexahydrocyclopenta[c]pyridine-5,7-dione
CID 13211069
(5R)-5-[(2S)-pyrrolidin-2-yl]imidazolidine-2,4-dione
CID 66907470
(4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 11805243
(3aS,6aR)-5-[(3R)-pyrrolidine-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129354111
9-bromo-2,3,4,4a,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridin-5-one
CID 84642766
3-piperidin-4-ylpyrrolidine-2,5-dione
CID 173255844

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione?
The IUPAC name of (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione (CID 86318590) is (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione is O=C1NC(=O)[C@@H]2CNCC[C@H]2N1.
What is the InChIKey of (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione?
The InChIKey is SPVDQNNQVVLHFS-RFZPGFLSSA-N. The full InChI is InChI=1S/C7H11N3O2/c11-6-4-3-8-2-1-5(4)9-7(12)10-6/h4-5,8H,1-3H2,(H2,9,10,11,12)/t4-,5-/m1/s1.
What are the key properties of (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione?
(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 169.18 g/mol, XLogP of -1.20, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 86318590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).