(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

C19H28N4O2 — CID 6954678

IUPAC(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
SMILESCC(C)N1C(=O)N[C@@H](C)[C@@H]2[C@H]1NC(=O)N(C(C)C)[C@H]2c1ccccc1
InChIInChI=1S/C19H28N4O2/c1-11(2)22-16(14-9-7-6-8-10-14)15-13(5)20-18(24)23(12(3)4)17(15)21-19(22)25/h6-13,15-17H,1-5H3,(H,20,24)(H,21,25)/t13-,15-,16-,17-/m0/s1
InChIKeyPFWXSCUXNSMURW-HJWJTTGWSA-N
MW344.46 g/mol
LogP2.93
Rot. Bonds3

About (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

(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 (PubChem CID 6954678) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6954678
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(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
SMILESCC(C)N1C(=O)N[C@@H](C)[C@@H]2[C@H]1NC(=O)N(C(C)C)[C@H]2c1ccccc1
InChIInChI=1S/C19H28N4O2/c1-11(2)22-16(14-9-7-6-8-10-14)15-13(5)20-18(24)23(12(3)4)17(15)21-19(22)25/h6-13,15-17H,1-5H3,(H,20,24)(H,21,25)/t13-,15-,16-,17-/m0/s1
InChIKeyPFWXSCUXNSMURW-HJWJTTGWSA-N
XLogP2.93
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

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5-hydroxy-4-phenyl-1-propan-2-ylpyrrolidin-2-one
CID 10536867
(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
(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
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(1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one
CID 98127168
2-methyl-1,3,5-triphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
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(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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N1C(=O)N[C@@H](C)[C@@H]2[C@H]1NC(=O)N(C(C)C)[C@H]2c1ccccc1.
What is the InChIKey of (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?
The InChIKey is PFWXSCUXNSMURW-HJWJTTGWSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-11(2)22-16(14-9-7-6-8-10-14)15-13(5)20-18(24)23(12(3)4)17(15)21-19(22)25/h6-13,15-17H,1-5H3,(H,20,24)(H,21,25)/t13-,15-,16-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 344.46 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6954678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).