(4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione

C18H26N4O4 — CID 11877059

IUPAC(4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione
SMILESCOc1cc([C@H]2[C@@H]3[C@@H](N(C)C(=O)N(C)[C@@H]3C)N(C)C(=O)N2C)ccc1O
InChIInChI=1S/C18H26N4O4/c1-10-14-15(11-7-8-12(23)13(9-11)26-6)20(3)18(25)22(5)16(14)21(4)17(24)19(10)2/h7-10,14-16,23H,1-6H3/t10-,14-,15+,16+/m1/s1
InChIKeyDBLJYIVEHBFBMD-XGVBPZLHSA-N
MW362.43 g/mol
LogP1.77
Rot. Bonds2

About (4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione

(4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione (PubChem CID 11877059) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name(4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione
PubChem CID11877059
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name(4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione
SMILESCOc1cc([C@H]2[C@@H]3[C@@H](N(C)C(=O)N(C)[C@@H]3C)N(C)C(=O)N2C)ccc1O
InChIInChI=1S/C18H26N4O4/c1-10-14-15(11-7-8-12(23)13(9-11)26-6)20(3)18(25)22(5)16(14)21(4)17(24)19(10)2/h7-10,14-16,23H,1-6H3/t10-,14-,15+,16+/m1/s1
InChIKeyDBLJYIVEHBFBMD-XGVBPZLHSA-N
XLogP1.77
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione with MolForge

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Related Compounds

(4S,4aS,5S,8aR)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 11874140
(4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 26914550
(3aS,6aS)-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 101432518
3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-methyl-2H-pyrrol-5-one
CID 3407905
2,5-bis(4-hydroxy-3-methoxyphenyl)cyclopentan-1-one
CID 100938571
2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11429153
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 4689309
(2S)-2-(4-hydroxy-3-methoxyphenyl)-1,3-dimethyl-2H-quinazolin-4-one
CID 1109453
2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612534
(4R)-4-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 40639511
4-[(2S,4S,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]-2-methoxyphenol
CID 10804094
[[2,6-bis(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-ylidene]amino] 4-methoxybenzoate
CID 71463140

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of (4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione (CID 11877059) is (4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for (4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for (4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione is COc1cc([C@H]2[C@@H]3[C@@H](N(C)C(=O)N(C)[C@@H]3C)N(C)C(=O)N2C)ccc1O.
What is the InChIKey of (4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The InChIKey is DBLJYIVEHBFBMD-XGVBPZLHSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-10-14-15(11-7-8-12(23)13(9-11)26-6)20(3)18(25)22(5)16(14)21(4)17(24)19(10)2/h7-10,14-16,23H,1-6H3/t10-,14-,15+,16+/m1/s1.
What are the key properties of (4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione?
(4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione has a molecular weight of 362.43 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5R,8aS)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-4,4a,5,8a-tetrahydropyrimido[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 11877059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).