CID 54180634

C20H22N4 — CID 54180634

IUPAC—
SMILESCC1=CCC2=NC3(CCCCC3)N=C2C12N=c1ccc(C)cc1=N2
InChIInChI=1S/C20H22N4/c1-13-6-8-15-17(12-13)23-20(22-15)14(2)7-9-16-18(20)24-19(21-16)10-4-3-5-11-19/h6-8,12H,3-5,9-11H2,1-2H3
InChIKeyPBNNCKSSCHXDGH-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.85
Rot. Bonds

About CID 54180634

CID 54180634 (PubChem CID 54180634) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol.

Molecular Properties

Compound NameCID 54180634
PubChem CID54180634
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name—
SMILESCC1=CCC2=NC3(CCCCC3)N=C2C12N=c1ccc(C)cc1=N2
InChIInChI=1S/C20H22N4/c1-13-6-8-15-17(12-13)23-20(22-15)14(2)7-9-16-18(20)24-19(21-16)10-4-3-5-11-19/h6-8,12H,3-5,9-11H2,1-2H3
InChIKeyPBNNCKSSCHXDGH-UHFFFAOYSA-N
XLogP2.85
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
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 54180634?
The IUPAC name of CID 54180634 (CID 54180634) is not available.
What is the SMILES notation for CID 54180634?
The canonical SMILES for CID 54180634 is CC1=CCC2=NC3(CCCCC3)N=C2C12N=c1ccc(C)cc1=N2.
What is the InChIKey of CID 54180634?
The InChIKey is PBNNCKSSCHXDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4/c1-13-6-8-15-17(12-13)23-20(22-15)14(2)7-9-16-18(20)24-19(21-16)10-4-3-5-11-19/h6-8,12H,3-5,9-11H2,1-2H3.
What are the key properties of CID 54180634?
CID 54180634 has a molecular weight of 318.42 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54180634 is sourced from PubChem (CID 54180634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).