1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione

C22H29N3O4 — CID 136693012

IUPAC1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione
SMILESCC1(C)C[C@H](O)C[C@@](C)(C/N=C/c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)C1
InChIInChI=1S/C22H29N3O4/c1-21(2)9-16(26)10-22(3,13-21)14-23-11-17-18(27)24-20(29)25(19(17)28)12-15-7-5-4-6-8-15/h4-8,11,16,26,28H,9-10,12-14H2,1-3H3,(H,24,27,29)/b23-11+/t16-,22+/m0/s1
InChIKeyLDYSITNHJCNQRI-BFIMBRLJSA-N
MW399.49 g/mol
LogP2.29
Rot. Bonds5

About 1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione

1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione (PubChem CID 136693012) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione
PubChem CID136693012
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione
SMILESCC1(C)C[C@H](O)C[C@@](C)(C/N=C/c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)C1
InChIInChI=1S/C22H29N3O4/c1-21(2)9-16(26)10-22(3,13-21)14-23-11-17-18(27)24-20(29)25(19(17)28)12-15-7-5-4-6-8-15/h4-8,11,16,26,28H,9-10,12-14H2,1-3H3,(H,24,27,29)/b23-11+/t16-,22+/m0/s1
InChIKeyLDYSITNHJCNQRI-BFIMBRLJSA-N
XLogP2.29
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione (CID 136693012) is 1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione is CC1(C)C[C@H](O)C[C@@](C)(C/N=C/c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)C1.
What is the InChIKey of 1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione?
The InChIKey is LDYSITNHJCNQRI-BFIMBRLJSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-21(2)9-16(26)10-22(3,13-21)14-23-11-17-18(27)24-20(29)25(19(17)28)12-15-7-5-4-6-8-15/h4-8,11,16,26,28H,9-10,12-14H2,1-3H3,(H,24,27,29)/b23-11+/t16-,22+/m0/s1.
What are the key properties of 1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione?
1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione has a molecular weight of 399.49 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-hydroxy-5-[[(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyliminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 136693012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).