1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol

C23H29N3O4 — CID 110245003

IUPAC1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol
SMILESCCOc1ncc(C2(O)CCN(CC3=Cc4ccccc4OC3)CC2)c(OCC)n1
InChIInChI=1S/C23H29N3O4/c1-3-28-21-19(14-24-22(25-21)29-4-2)23(27)9-11-26(12-10-23)15-17-13-18-7-5-6-8-20(18)30-16-17/h5-8,13-14,27H,3-4,9-12,15-16H2,1-2H3
InChIKeyPUCHNTJMGNROEI-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.03
Rot. Bonds7

About 1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol

1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol (PubChem CID 110245003) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol.

Molecular Properties

Compound Name1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol
PubChem CID110245003
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol
SMILESCCOc1ncc(C2(O)CCN(CC3=Cc4ccccc4OC3)CC2)c(OCC)n1
InChIInChI=1S/C23H29N3O4/c1-3-28-21-19(14-24-22(25-21)29-4-2)23(27)9-11-26(12-10-23)15-17-13-18-7-5-6-8-20(18)30-16-17/h5-8,13-14,27H,3-4,9-12,15-16H2,1-2H3
InChIKeyPUCHNTJMGNROEI-UHFFFAOYSA-N
XLogP3.03
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol?
The IUPAC name of 1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol (CID 110245003) is 1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol.
What is the SMILES notation for 1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol?
The canonical SMILES for 1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol is CCOc1ncc(C2(O)CCN(CC3=Cc4ccccc4OC3)CC2)c(OCC)n1.
What is the InChIKey of 1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol?
The InChIKey is PUCHNTJMGNROEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-3-28-21-19(14-24-22(25-21)29-4-2)23(27)9-11-26(12-10-23)15-17-13-18-7-5-6-8-20(18)30-16-17/h5-8,13-14,27H,3-4,9-12,15-16H2,1-2H3.
What are the key properties of 1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol?
1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol has a molecular weight of 411.50 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-chromen-3-ylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)piperidin-4-ol is sourced from PubChem (CID 110245003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).