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

C10H18N4O2 — CID 929255

IUPAC(4S,4aS,5S,8aR)-3,4,5,8-tetramethyl-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](C)[C@H]12
InChIInChI=1S/C10H18N4O2/c1-5-7-6(2)13(3)10(16)12-8(7)14(4)9(15)11-5/h5-8H,1-4H3,(H,11,15)(H,12,16)/t5-,6-,7-,8+/m0/s1
InChIKeyFGSNPKZCESFAGK-DKXJUACHSA-N
MW226.28 g/mol
LogP0.02
Rot. Bonds

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

(4S,4aS,5S,8aR)-3,4,5,8-tetramethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione (PubChem CID 929255) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is (4S,4aS,5S,8aR)-3,4,5,8-tetramethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name(4S,4aS,5S,8aR)-3,4,5,8-tetramethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
PubChem CID929255
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name(4S,4aS,5S,8aR)-3,4,5,8-tetramethyl-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](C)[C@H]12
InChIInChI=1S/C10H18N4O2/c1-5-7-6(2)13(3)10(16)12-8(7)14(4)9(15)11-5/h5-8H,1-4H3,(H,11,15)(H,12,16)/t5-,6-,7-,8+/m0/s1
InChIKeyFGSNPKZCESFAGK-DKXJUACHSA-N
XLogP0.02
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5S,8aR)-3,4,5,8-tetramethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of (4S,4aS,5S,8aR)-3,4,5,8-tetramethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione (CID 929255) is (4S,4aS,5S,8aR)-3,4,5,8-tetramethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for (4S,4aS,5S,8aR)-3,4,5,8-tetramethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for (4S,4aS,5S,8aR)-3,4,5,8-tetramethyl-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](C)[C@H]12.
What is the InChIKey of (4S,4aS,5S,8aR)-3,4,5,8-tetramethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione?
The InChIKey is FGSNPKZCESFAGK-DKXJUACHSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-5-7-6(2)13(3)10(16)12-8(7)14(4)9(15)11-5/h5-8H,1-4H3,(H,11,15)(H,12,16)/t5-,6-,7-,8+/m0/s1.
What are the key properties of (4S,4aS,5S,8aR)-3,4,5,8-tetramethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione?
(4S,4aS,5S,8aR)-3,4,5,8-tetramethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione has a molecular weight of 226.28 g/mol, XLogP of 0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5S,8aR)-3,4,5,8-tetramethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 929255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).