1-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea

C20H22N6O3 — CID 126825331

IUPAC1-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
SMILESCOc1ccc([C@@H]2OCC[C@H]2NC(=O)Nc2ccc(-c3ncn(C)n3)cc2)cn1
InChIInChI=1S/C20H22N6O3/c1-26-12-22-19(25-26)13-3-6-15(7-4-13)23-20(27)24-16-9-10-29-18(16)14-5-8-17(28-2)21-11-14/h3-8,11-12,16,18H,9-10H2,1-2H3,(H2,23,24,27)/t16-,18+/m1/s1
InChIKeyVXJQHDKRAJXBIP-AEFFLSMTSA-N
MW394.44 g/mol
LogP2.54
Rot. Bonds5

About 1-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea

1-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea (PubChem CID 126825331) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
PubChem CID126825331
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name1-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
SMILESCOc1ccc([C@@H]2OCC[C@H]2NC(=O)Nc2ccc(-c3ncn(C)n3)cc2)cn1
InChIInChI=1S/C20H22N6O3/c1-26-12-22-19(25-26)13-3-6-15(7-4-13)23-20(27)24-16-9-10-29-18(16)14-5-8-17(28-2)21-11-14/h3-8,11-12,16,18H,9-10H2,1-2H3,(H2,23,24,27)/t16-,18+/m1/s1
InChIKeyVXJQHDKRAJXBIP-AEFFLSMTSA-N
XLogP2.54
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea 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-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The IUPAC name of 1-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea (CID 126825331) is 1-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The canonical SMILES for 1-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea is COc1ccc([C@@H]2OCC[C@H]2NC(=O)Nc2ccc(-c3ncn(C)n3)cc2)cn1.
What is the InChIKey of 1-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The InChIKey is VXJQHDKRAJXBIP-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-26-12-22-19(25-26)13-3-6-15(7-4-13)23-20(27)24-16-9-10-29-18(16)14-5-8-17(28-2)21-11-14/h3-8,11-12,16,18H,9-10H2,1-2H3,(H2,23,24,27)/t16-,18+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea?
1-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea has a molecular weight of 394.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-(6-methoxy-3-pyridinyl)oxolan-3-yl]-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea is sourced from PubChem (CID 126825331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).