(4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione

C15H19N5O4 — CID 1256236

IUPAC(4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-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](c3ccc([N+](=O)[O-])cc3)[C@H]12
InChIInChI=1S/C15H19N5O4/c1-8-11-12(9-4-6-10(7-5-9)20(23)24)18(2)15(22)17-13(11)19(3)14(21)16-8/h4-8,11-13H,1-3H3,(H,16,21)(H,17,22)/t8-,11-,12-,13-/m0/s1
InChIKeyZCWQWKGQGKOVJR-WTFGDDLMSA-N
MW333.35 g/mol
LogP1.28
Rot. Bonds2

About (4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione

(4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione (PubChem CID 1256236) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is (4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name(4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
PubChem CID1256236
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name(4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-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](c3ccc([N+](=O)[O-])cc3)[C@H]12
InChIInChI=1S/C15H19N5O4/c1-8-11-12(9-4-6-10(7-5-9)20(23)24)18(2)15(22)17-13(11)19(3)14(21)16-8/h4-8,11-13H,1-3H3,(H,16,21)(H,17,22)/t8-,11-,12-,13-/m0/s1
InChIKeyZCWQWKGQGKOVJR-WTFGDDLMSA-N
XLogP1.28
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione with MolForge

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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,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
(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
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4-(4-nitrophenyl)azetidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of (4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione (CID 1256236) is (4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for (4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for (4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-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](c3ccc([N+](=O)[O-])cc3)[C@H]12.
What is the InChIKey of (4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The InChIKey is ZCWQWKGQGKOVJR-WTFGDDLMSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-8-11-12(9-4-6-10(7-5-9)20(23)24)18(2)15(22)17-13(11)19(3)14(21)16-8/h4-8,11-13H,1-3H3,(H,16,21)(H,17,22)/t8-,11-,12-,13-/m0/s1.
What are the key properties of (4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione?
(4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione has a molecular weight of 333.35 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 1256236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).