1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea

C17H22N6O2 — CID 139018271

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
SMILESCC(C)(CNC(=O)Nc1cccnc1-n1cncn1)C1=CCOCC1
InChIInChI=1S/C17H22N6O2/c1-17(2,13-5-8-25-9-6-13)10-20-16(24)22-14-4-3-7-19-15(14)23-12-18-11-21-23/h3-5,7,11-12H,6,8-10H2,1-2H3,(H2,20,22,24)
InChIKeyBWMXNNFYVQDYRL-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.16
Rot. Bonds5

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea

1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea (PubChem CID 139018271) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
PubChem CID139018271
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
SMILESCC(C)(CNC(=O)Nc1cccnc1-n1cncn1)C1=CCOCC1
InChIInChI=1S/C17H22N6O2/c1-17(2,13-5-8-25-9-6-13)10-20-16(24)22-14-4-3-7-19-15(14)23-12-18-11-21-23/h3-5,7,11-12H,6,8-10H2,1-2H3,(H2,20,22,24)
InChIKeyBWMXNNFYVQDYRL-UHFFFAOYSA-N
XLogP2.16
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea (CID 139018271) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea is CC(C)(CNC(=O)Nc1cccnc1-n1cncn1)C1=CCOCC1.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The InChIKey is BWMXNNFYVQDYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-17(2,13-5-8-25-9-6-13)10-20-16(24)22-14-4-3-7-19-15(14)23-12-18-11-21-23/h3-5,7,11-12H,6,8-10H2,1-2H3,(H2,20,22,24).
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea has a molecular weight of 342.40 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 139018271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).