(4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione

C7H12N4O2 — CID 92508884

IUPAC(4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione
SMILESC[C@@H]1NC(=O)N[C@@H]2NC(=O)NC[C@H]21
InChIInChI=1S/C7H12N4O2/c1-3-4-2-8-6(12)10-5(4)11-7(13)9-3/h3-5H,2H2,1H3,(H2,8,10,12)(H2,9,11,13)/t3-,4-,5-/m0/s1
InChIKeyCJNSZGMXFQQMOV-YUPRTTJUSA-N
MW184.20 g/mol
LogP-1.06
Rot. Bonds

About (4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione

(4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione (PubChem CID 92508884) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is (4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name(4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione
PubChem CID92508884
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name(4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione
SMILESC[C@@H]1NC(=O)N[C@@H]2NC(=O)NC[C@H]21
InChIInChI=1S/C7H12N4O2/c1-3-4-2-8-6(12)10-5(4)11-7(13)9-3/h3-5H,2H2,1H3,(H2,8,10,12)(H2,9,11,13)/t3-,4-,5-/m0/s1
InChIKeyCJNSZGMXFQQMOV-YUPRTTJUSA-N
XLogP-1.06
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze (4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione with MolForge

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Related Compounds

2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one
CID 15040712
4,5-dimethyl-1,3-diazepan-2-one
CID 144648206
4-methoxy-5-methyl-1,3-diazinan-2-one
CID 55287477
1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione
CID 23626358
tert-butyl (4S)-2-oxoimidazolidine-4-carboxylate
CID 10511752
4-iodo-5-methylimidazolidin-2-one
CID 147926542
3-methyl-4-(oxolan-2-yl)pyrrolidin-2-one
CID 131123608
4-amino-5-bromo-1,3-diazinan-2-one
CID 56624234
(4S)-4-(2,3,4,5,6-pentamethylphenyl)imidazolidin-2-one
CID 171252803
5-methyl-(213C,1,3-14N2)1,3-diazinane-2,4-dione
CID 10654245
4-ethyl-5-methylimidazolidin-2-one
CID 22042260
(4S)-4-(trifluoromethyl)imidazolidin-2-one
CID 91927657

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of (4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione (CID 92508884) is (4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for (4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for (4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione is C[C@@H]1NC(=O)N[C@@H]2NC(=O)NC[C@H]21.
What is the InChIKey of (4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The InChIKey is CJNSZGMXFQQMOV-YUPRTTJUSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-3-4-2-8-6(12)10-5(4)11-7(13)9-3/h3-5H,2H2,1H3,(H2,8,10,12)(H2,9,11,13)/t3-,4-,5-/m0/s1.
What are the key properties of (4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione?
(4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione has a molecular weight of 184.20 g/mol, XLogP of -1.06, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 92508884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).