(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

C18H26N4O5 — CID 7003659

IUPAC(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
SMILESCOc1cc([C@@H]2[C@@H]3[C@H](C)NC(=O)N(C)[C@@H]3NC(=O)N2C)cc(OC)c1OC
InChIInChI=1S/C18H26N4O5/c1-9-13-14(10-7-11(25-4)15(27-6)12(8-10)26-5)21(2)18(24)20-16(13)22(3)17(23)19-9/h7-9,13-14,16H,1-6H3,(H,19,23)(H,20,24)/t9-,13-,14+,16-/m0/s1
InChIKeyXVKOVXCOQLTEBC-BMKFTJPRSA-N
MW378.43 g/mol
LogP1.39
Rot. Bonds4

About (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

(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 (PubChem CID 7003659) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7003659
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name(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
SMILESCOc1cc([C@@H]2[C@@H]3[C@H](C)NC(=O)N(C)[C@@H]3NC(=O)N2C)cc(OC)c1OC
InChIInChI=1S/C18H26N4O5/c1-9-13-14(10-7-11(25-4)15(27-6)12(8-10)26-5)21(2)18(24)20-16(13)22(3)17(23)19-9/h7-9,13-14,16H,1-6H3,(H,19,23)(H,20,24)/t9-,13-,14+,16-/m0/s1
InChIKeyXVKOVXCOQLTEBC-BMKFTJPRSA-N
XLogP1.39
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 26914550
2-amino-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroimidazol-5-one
CID 82996110
(1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 71473110
3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one
CID 78300787
1,2,3-trimethoxy-5-[(1R,3R)-2-methoxy-3-(3,4,5-trimethoxyphenyl)cyclopentyl]benzene
CID 15004762
(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
(2R)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 747825
(2R)-7-chloro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 94796382
(4S)-6-methyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387802
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CID 10833023

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2[C@@H]3[C@H](C)NC(=O)N(C)[C@@H]3NC(=O)N2C)cc(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is XVKOVXCOQLTEBC-BMKFTJPRSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-9-13-14(10-7-11(25-4)15(27-6)12(8-10)26-5)21(2)18(24)20-16(13)22(3)17(23)19-9/h7-9,13-14,16H,1-6H3,(H,19,23)(H,20,24)/t9-,13-,14+,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.43 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7003659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).