(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

C15H20N4O3 — CID 928392

IUPAC(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
SMILESC[C@H]1NC(=O)N(C)[C@H]2NC(=O)N(C)[C@@H](c3ccccc3O)[C@H]12
InChIInChI=1S/C15H20N4O3/c1-8-11-12(9-6-4-5-7-10(9)20)18(2)15(22)17-13(11)19(3)14(21)16-8/h4-8,11-13,20H,1-3H3,(H,16,21)(H,17,22)/t8-,11+,12+,13-/m1/s1
InChIKeyCENOZXVVWPUXCV-ZJNJWXDTSA-N
MW304.35 g/mol
LogP1.07
Rot. Bonds1

About (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

(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 (PubChem CID 928392) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID928392
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name(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
SMILESC[C@H]1NC(=O)N(C)[C@H]2NC(=O)N(C)[C@@H](c3ccccc3O)[C@H]12
InChIInChI=1S/C15H20N4O3/c1-8-11-12(9-6-4-5-7-10(9)20)18(2)15(22)17-13(11)19(3)14(21)16-8/h4-8,11-13,20H,1-3H3,(H,16,21)(H,17,22)/t8-,11+,12+,13-/m1/s1
InChIKeyCENOZXVVWPUXCV-ZJNJWXDTSA-N
XLogP1.07
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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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
(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
(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
(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-(2-hydroxyphenyl)-1-methylpyrrolidin-3-ol
CID 105446964
4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one
CID 12638728
4-(fluoromethyl)-5-(2-hydroxyphenyl)-1-methylpyrrolidin-2-one
CID 83855912
4-(2-hydroxyphenyl)-3-methyl-1,3-oxazinan-2-one
CID 105460035
(5R)-4-benzyl-1,5-dimethylimidazolidin-2-one
CID 155214736
(4S,5S)-1-methyl-4,5-diphenylimidazolidin-2-one
CID 11831915
(2S,3S,5S,6R)-2,6-bis(2-hydroxyphenyl)-3,5-dimethylpiperidin-4-one
CID 6581730

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1NC(=O)N(C)[C@H]2NC(=O)N(C)[C@@H](c3ccccc3O)[C@H]12.
What is the InChIKey of (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?
The InChIKey is CENOZXVVWPUXCV-ZJNJWXDTSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-8-11-12(9-6-4-5-7-10(9)20)18(2)15(22)17-13(11)19(3)14(21)16-8/h4-8,11-13,20H,1-3H3,(H,16,21)(H,17,22)/t8-,11+,12+,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 304.35 g/mol, XLogP of 1.07, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 928392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).