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

C17H22N4O2 — CID 11872621

IUPAC(4S,4aS,5S,8aS)-3,5,8-trimethyl-4-[(E)-2-phenylethenyl]-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](/C=C/c3ccccc3)[C@H]12
InChIInChI=1S/C17H22N4O2/c1-11-14-13(10-9-12-7-5-4-6-8-12)20(2)17(23)19-15(14)21(3)16(22)18-11/h4-11,13-15H,1-3H3,(H,18,22)(H,19,23)/b10-9+/t11-,13-,14-,15-/m0/s1
InChIKeyTYOLRTYWMXRCLK-HVPFXZBZSA-N
MW314.39 g/mol
LogP1.71
Rot. Bonds2

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

(4S,4aS,5S,8aS)-3,5,8-trimethyl-4-[(E)-2-phenylethenyl]-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione (PubChem CID 11872621) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (4S,4aS,5S,8aS)-3,5,8-trimethyl-4-[(E)-2-phenylethenyl]-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name(4S,4aS,5S,8aS)-3,5,8-trimethyl-4-[(E)-2-phenylethenyl]-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
PubChem CID11872621
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(4S,4aS,5S,8aS)-3,5,8-trimethyl-4-[(E)-2-phenylethenyl]-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](/C=C/c3ccccc3)[C@H]12
InChIInChI=1S/C17H22N4O2/c1-11-14-13(10-9-12-7-5-4-6-8-12)20(2)17(23)19-15(14)21(3)16(22)18-11/h4-11,13-15H,1-3H3,(H,18,22)(H,19,23)/b10-9+/t11-,13-,14-,15-/m0/s1
InChIKeyTYOLRTYWMXRCLK-HVPFXZBZSA-N
XLogP1.71
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(4S,4aS,5R,8aS)-3,4,5,8-tetramethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 6955217
(4R,4aS,5R,8aR)-4-(2-hydroxyphenyl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 928392
(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
(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
(2R,3S,5R,6S)-3,4-dimethyl-2-phenyl-5,6-bis[(E)-2-phenylethenyl]morpholine
CID 11349970
(5R)-4-benzyl-1,5-dimethylimidazolidin-2-one
CID 155214736
(3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 134846110
(2R,3S)-3-phenyl-2-[(E)-2-phenylethenyl]-1-propylpyrrolidine
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CID 70066029

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5S,8aS)-3,5,8-trimethyl-4-[(E)-2-phenylethenyl]-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of (4S,4aS,5S,8aS)-3,5,8-trimethyl-4-[(E)-2-phenylethenyl]-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione (CID 11872621) is (4S,4aS,5S,8aS)-3,5,8-trimethyl-4-[(E)-2-phenylethenyl]-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for (4S,4aS,5S,8aS)-3,5,8-trimethyl-4-[(E)-2-phenylethenyl]-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for (4S,4aS,5S,8aS)-3,5,8-trimethyl-4-[(E)-2-phenylethenyl]-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](/C=C/c3ccccc3)[C@H]12.
What is the InChIKey of (4S,4aS,5S,8aS)-3,5,8-trimethyl-4-[(E)-2-phenylethenyl]-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The InChIKey is TYOLRTYWMXRCLK-HVPFXZBZSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11-14-13(10-9-12-7-5-4-6-8-12)20(2)17(23)19-15(14)21(3)16(22)18-11/h4-11,13-15H,1-3H3,(H,18,22)(H,19,23)/b10-9+/t11-,13-,14-,15-/m0/s1.
What are the key properties of (4S,4aS,5S,8aS)-3,5,8-trimethyl-4-[(E)-2-phenylethenyl]-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione?
(4S,4aS,5S,8aS)-3,5,8-trimethyl-4-[(E)-2-phenylethenyl]-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione has a molecular weight of 314.39 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5S,8aS)-3,5,8-trimethyl-4-[(E)-2-phenylethenyl]-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 11872621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).