(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

C16H22N4O4 — CID 26914550

IUPAC(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
SMILESCOc1cc([C@H]2[C@@H]3[C@@H](NC(=O)N2C)N(C)C(=O)N[C@@H]3C)ccc1O
InChIInChI=1S/C16H22N4O4/c1-8-12-13(9-5-6-10(21)11(7-9)24-4)19(2)16(23)18-14(12)20(3)15(22)17-8/h5-8,12-14,21H,1-4H3,(H,17,22)(H,18,23)/t8-,12-,13+,14+/m1/s1
InChIKeyMARUVGFEWOBMAJ-NGSVMEPUSA-N
MW334.38 g/mol
LogP1.08
Rot. Bonds2

About (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

(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 (PubChem CID 26914550) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26914550
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name(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
SMILESCOc1cc([C@H]2[C@@H]3[C@@H](NC(=O)N2C)N(C)C(=O)N[C@@H]3C)ccc1O
InChIInChI=1S/C16H22N4O4/c1-8-12-13(9-5-6-10(21)11(7-9)24-4)19(2)16(23)18-14(12)20(3)15(22)17-8/h5-8,12-14,21H,1-4H3,(H,17,22)(H,18,23)/t8-,12-,13+,14+/m1/s1
InChIKeyMARUVGFEWOBMAJ-NGSVMEPUSA-N
XLogP1.08
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(4S,4aS,5S,8aS)-3,5,8-trimethyl-4-(3,4,5-trimethoxyphenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 7003659
3,5,8-trimethyl-4-(3,4,5-trimethoxyphenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 3656736
(4R,4aR,5R,8aS)-3,5,8-trimethyl-4-(3,4,5-trimethoxyphenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 92509136
(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
(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
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-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612534
(5R)-5-(4-hydroxy-3-methoxyphenyl)imidazolidine-2,4-dione
CID 699519
(4R)-4-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 40639511
(3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one
CID 101033464
4-[(2S,4S,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]-2-methoxyphenol
CID 10804094

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2[C@@H]3[C@@H](NC(=O)N2C)N(C)C(=O)N[C@@H]3C)ccc1O.
What is the InChIKey of (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?
The InChIKey is MARUVGFEWOBMAJ-NGSVMEPUSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-8-12-13(9-5-6-10(21)11(7-9)24-4)19(2)16(23)18-14(12)20(3)15(22)17-8/h5-8,12-14,21H,1-4H3,(H,17,22)(H,18,23)/t8-,12-,13+,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 334.38 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 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)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 26914550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).