(4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione

C13H18N4O3 — CID 928007

IUPAC(4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
SMILESC[C@@H]1NC(=O)N(C)[C@H]2NC(=O)N(C)[C@H](c3ccco3)[C@H]12
InChIInChI=1S/C13H18N4O3/c1-7-9-10(8-5-4-6-20-8)16(2)13(19)15-11(9)17(3)12(18)14-7/h4-7,9-11H,1-3H3,(H,14,18)(H,15,19)/t7-,9-,10+,11+/m0/s1
InChIKeySHKPILSSTFYILQ-CPOMMVLXSA-N
MW278.31 g/mol
LogP0.96
Rot. Bonds1

About (4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione

(4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione (PubChem CID 928007) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name(4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
PubChem CID928007
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name(4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
SMILESC[C@@H]1NC(=O)N(C)[C@H]2NC(=O)N(C)[C@H](c3ccco3)[C@H]12
InChIInChI=1S/C13H18N4O3/c1-7-9-10(8-5-4-6-20-8)16(2)13(19)15-11(9)17(3)12(18)14-7/h4-7,9-11H,1-3H3,(H,14,18)(H,15,19)/t7-,9-,10+,11+/m0/s1
InChIKeySHKPILSSTFYILQ-CPOMMVLXSA-N
XLogP0.96
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione with MolForge

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Related Compounds

(4R,4aS,5R,8aR)-4-(3-hydroxyphenyl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 932886
(4S,4aS,5S,8aR)-4-(3-hydroxyphenyl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 932880
4-(furan-2-yl)-5-methylpyrrolidin-2-one
CID 66108911
4-(furan-2-yl)-1-methyl-3-phenylazetidin-2-one
CID 101419326
2-(furan-2-yl)-3-methyl-1,2-dihydroquinazolin-4-one
CID 47117581
(2R,6S,7S,9R,13S,14S)-7,14-bis(furan-2-yl)-4,11-dimethyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124724599
(3R,3aR,6aS)-3-(furan-2-yl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 46901200
(4R,4aS,5S,8aS)-5-methyl-4-phenyl-3,8-di(propan-2-yl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 6954678
2-(furan-2-yl)-3-methyl-1,2-dihydropyrido[2,3-d]pyrimidin-4-one
CID 12903734
2-(4-methyl-3-methylideneoxolan-2-yl)furan
CID 10855826
3-amino-4-(furan-2-yl)azetidin-2-one
CID 82417177
2-(furan-2-yl)-1-methylpyrrolidin-3-one
CID 83826796

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of (4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione (CID 928007) is (4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for (4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for (4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione is C[C@@H]1NC(=O)N(C)[C@H]2NC(=O)N(C)[C@H](c3ccco3)[C@H]12.
What is the InChIKey of (4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The InChIKey is SHKPILSSTFYILQ-CPOMMVLXSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-7-9-10(8-5-4-6-20-8)16(2)13(19)15-11(9)17(3)12(18)14-7/h4-7,9-11H,1-3H3,(H,14,18)(H,15,19)/t7-,9-,10+,11+/m0/s1.
What are the key properties of (4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione?
(4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione has a molecular weight of 278.31 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5S,8aR)-4-(furan-2-yl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 928007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).