CID 25256989

C17H22ClN4O2 — CID 25256989

IUPAC—
SMILESCC1(C)C=C(Cn2cnc3c(C(N)=O)cccc32)C(C)(C)N1[O].Cl
InChIInChI=1S/C17H21N4O2.ClH/c1-16(2)8-11(17(3,4)21(16)23)9-20-10-19-14-12(15(18)22)6-5-7-13(14)20;/h5-8,10H,9H2,1-4H3,(H2,18,22);1H
InChIKeyVVZPDHCAMCQLDF-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.70
Rot. Bonds3

About CID 25256989

CID 25256989 (PubChem CID 25256989) has the molecular formula C17H22ClN4O2 and a molecular weight of 349.84 g/mol.

Molecular Properties

Compound NameCID 25256989
PubChem CID25256989
Molecular FormulaC17H22ClN4O2
Molecular Weight349.84 g/mol
Exact Mass349.14
IUPAC Name—
SMILESCC1(C)C=C(Cn2cnc3c(C(N)=O)cccc32)C(C)(C)N1[O].Cl
InChIInChI=1S/C17H21N4O2.ClH/c1-16(2)8-11(17(3,4)21(16)23)9-20-10-19-14-12(15(18)22)6-5-7-13(14)20;/h5-8,10H,9H2,1-4H3,(H2,18,22);1H
InChIKeyVVZPDHCAMCQLDF-UHFFFAOYSA-N
XLogP2.70
TPSA84.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 CID 25256989?
The IUPAC name of CID 25256989 (CID 25256989) is not available.
What is the SMILES notation for CID 25256989?
The canonical SMILES for CID 25256989 is CC1(C)C=C(Cn2cnc3c(C(N)=O)cccc32)C(C)(C)N1[O].Cl.
What is the InChIKey of CID 25256989?
The InChIKey is VVZPDHCAMCQLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N4O2.ClH/c1-16(2)8-11(17(3,4)21(16)23)9-20-10-19-14-12(15(18)22)6-5-7-13(14)20;/h5-8,10H,9H2,1-4H3,(H2,18,22);1H.
What are the key properties of CID 25256989?
CID 25256989 has a molecular weight of 349.84 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25256989 is sourced from PubChem (CID 25256989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).