4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane

C20H32N4 — CID 157492585

IUPAC4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane
SMILESC.C=CCNc1nc(NCCCCCCC)c2cc(C)ccc2n1
InChIInChI=1S/C19H28N4.CH4/c1-4-6-7-8-9-13-20-18-16-14-15(3)10-11-17(16)22-19(23-18)21-12-5-2;/h5,10-11,14H,2,4,6-9,12-13H2,1,3H3,(H2,20,21,22,23);1H4
InChIKeyBXLNOXXXQCOWSH-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.55
Rot. Bonds10

About 4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane

4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane (PubChem CID 157492585) has the molecular formula C20H32N4 and a molecular weight of 328.50 g/mol. Its IUPAC name is 4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane.

Molecular Properties

Compound Name4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane
PubChem CID157492585
Molecular FormulaC20H32N4
Molecular Weight328.50 g/mol
Exact Mass328.26
IUPAC Name4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane
SMILESC.C=CCNc1nc(NCCCCCCC)c2cc(C)ccc2n1
InChIInChI=1S/C19H28N4.CH4/c1-4-6-7-8-9-13-20-18-16-14-15(3)10-11-17(16)22-19(23-18)21-12-5-2;/h5,10-11,14H,2,4,6-9,12-13H2,1,3H3,(H2,20,21,22,23);1H4
InChIKeyBXLNOXXXQCOWSH-UHFFFAOYSA-N
XLogP5.55
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methane;6-methyl-4-N-pentyl-2-N-prop-2-enylquinazoline-2,4-diamine
CID 159347736
4-N-butyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine
CID 20718728
6-methyl-2-N-prop-2-enyl-4-N-propylquinazoline-2,4-diamine
CID 20718710
methane;6-methyl-4-N-propan-2-yl-2-N-prop-2-enylquinazoline-2,4-diamine
CID 161032824
6-methyl-4-N-(3-methylbut-2-enyl)-2-N-prop-2-enylquinazoline-2,4-diamine
CID 20718704
N-hexyl-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
CID 71421940
4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine
CID 18326558
5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one
CID 159004026
N-[4-(butylamino)-6-(4-chlorophenyl)quinazolin-2-yl]acetamide
CID 69015295
N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine
CID 162643745
2-(pentylamino)-6-(prop-2-enylamino)pyridine-3-carbonitrile
CID 70434466
4-N-benzyl-2-N,6-dimethylquinazoline-2,4-diamine
CID 138683087

Frequently Asked Questions

What is the IUPAC name of 4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane?
The IUPAC name of 4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane (CID 157492585) is 4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane.
What is the SMILES notation for 4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane?
The canonical SMILES for 4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane is C.C=CCNc1nc(NCCCCCCC)c2cc(C)ccc2n1.
What is the InChIKey of 4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane?
The InChIKey is BXLNOXXXQCOWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4.CH4/c1-4-6-7-8-9-13-20-18-16-14-15(3)10-11-17(16)22-19(23-18)21-12-5-2;/h5,10-11,14H,2,4,6-9,12-13H2,1,3H3,(H2,20,21,22,23);1H4.
What are the key properties of 4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane?
4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane has a molecular weight of 328.50 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-heptyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine;methane is sourced from PubChem (CID 157492585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).