[[5-hydroxy-6-methyl-2-[[4-(4-pyridin-2-ylphenyl)cyclohexyl]methyl]pyrimidine-4-carbonyl]amino] acetate

C26H28N4O4 — CID 52919861

IUPAC[[5-hydroxy-6-methyl-2-[[4-(4-pyridin-2-ylphenyl)cyclohexyl]methyl]pyrimidine-4-carbonyl]amino] acetate
SMILESCC(=O)ONC(=O)c1nc(CC2CCC(c3ccc(-c4ccccn4)cc3)CC2)nc(C)c1O
InChIInChI=1S/C26H28N4O4/c1-16-25(32)24(26(33)30-34-17(2)31)29-23(28-16)15-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-5-3-4-14-27-22/h3-5,10-14,18-19,32H,6-9,15H2,1-2H3,(H,30,33)
InChIKeyNBLAIIHRSUYGLA-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.28
Rot. Bonds5

About [[5-hydroxy-6-methyl-2-[[4-(4-pyridin-2-ylphenyl)cyclohexyl]methyl]pyrimidine-4-carbonyl]amino] acetate

[[5-hydroxy-6-methyl-2-[[4-(4-pyridin-2-ylphenyl)cyclohexyl]methyl]pyrimidine-4-carbonyl]amino] acetate (PubChem CID 52919861) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is [[5-hydroxy-6-methyl-2-[[4-(4-pyridin-2-ylphenyl)cyclohexyl]methyl]pyrimidine-4-carbonyl]amino] acetate.

Molecular Properties

Compound Name[[5-hydroxy-6-methyl-2-[[4-(4-pyridin-2-ylphenyl)cyclohexyl]methyl]pyrimidine-4-carbonyl]amino] acetate
PubChem CID52919861
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name[[5-hydroxy-6-methyl-2-[[4-(4-pyridin-2-ylphenyl)cyclohexyl]methyl]pyrimidine-4-carbonyl]amino] acetate
SMILESCC(=O)ONC(=O)c1nc(CC2CCC(c3ccc(-c4ccccn4)cc3)CC2)nc(C)c1O
InChIInChI=1S/C26H28N4O4/c1-16-25(32)24(26(33)30-34-17(2)31)29-23(28-16)15-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-5-3-4-14-27-22/h3-5,10-14,18-19,32H,6-9,15H2,1-2H3,(H,30,33)
InChIKeyNBLAIIHRSUYGLA-UHFFFAOYSA-N
XLogP4.28
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[5-hydroxy-6-methyl-2-[[4-(4-pyridin-2-ylphenyl)cyclohexyl]methyl]pyrimidine-4-carbonyl]amino] acetate?
The IUPAC name of [[5-hydroxy-6-methyl-2-[[4-(4-pyridin-2-ylphenyl)cyclohexyl]methyl]pyrimidine-4-carbonyl]amino] acetate (CID 52919861) is [[5-hydroxy-6-methyl-2-[[4-(4-pyridin-2-ylphenyl)cyclohexyl]methyl]pyrimidine-4-carbonyl]amino] acetate.
What is the SMILES notation for [[5-hydroxy-6-methyl-2-[[4-(4-pyridin-2-ylphenyl)cyclohexyl]methyl]pyrimidine-4-carbonyl]amino] acetate?
The canonical SMILES for [[5-hydroxy-6-methyl-2-[[4-(4-pyridin-2-ylphenyl)cyclohexyl]methyl]pyrimidine-4-carbonyl]amino] acetate is CC(=O)ONC(=O)c1nc(CC2CCC(c3ccc(-c4ccccn4)cc3)CC2)nc(C)c1O.
What is the InChIKey of [[5-hydroxy-6-methyl-2-[[4-(4-pyridin-2-ylphenyl)cyclohexyl]methyl]pyrimidine-4-carbonyl]amino] acetate?
The InChIKey is NBLAIIHRSUYGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-16-25(32)24(26(33)30-34-17(2)31)29-23(28-16)15-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-5-3-4-14-27-22/h3-5,10-14,18-19,32H,6-9,15H2,1-2H3,(H,30,33).
What are the key properties of [[5-hydroxy-6-methyl-2-[[4-(4-pyridin-2-ylphenyl)cyclohexyl]methyl]pyrimidine-4-carbonyl]amino] acetate?
[[5-hydroxy-6-methyl-2-[[4-(4-pyridin-2-ylphenyl)cyclohexyl]methyl]pyrimidine-4-carbonyl]amino] acetate has a molecular weight of 460.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-hydroxy-6-methyl-2-[[4-(4-pyridin-2-ylphenyl)cyclohexyl]methyl]pyrimidine-4-carbonyl]amino] acetate is sourced from PubChem (CID 52919861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).