1-N-(6-methylquinazolin-4-yl)-4-N-(1-methylsulfinylpropan-2-yl)cyclohexane-1,4-diamine

C19H28N4OS — CID 130377616

IUPAC1-N-(6-methylquinazolin-4-yl)-4-N-(1-methylsulfinylpropan-2-yl)cyclohexane-1,4-diamine
SMILESCc1ccc2ncnc(NC3CCC(NC(C)CS(C)=O)CC3)c2c1
InChIInChI=1S/C19H28N4OS/c1-13-4-9-18-17(10-13)19(21-12-20-18)23-16-7-5-15(6-8-16)22-14(2)11-25(3)24/h4,9-10,12,14-16,22H,5-8,11H2,1-3H3,(H,20,21,23)
InChIKeyVMXHQFGDIILERB-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.02
Rot. Bonds6

About 1-N-(6-methylquinazolin-4-yl)-4-N-(1-methylsulfinylpropan-2-yl)cyclohexane-1,4-diamine

1-N-(6-methylquinazolin-4-yl)-4-N-(1-methylsulfinylpropan-2-yl)cyclohexane-1,4-diamine (PubChem CID 130377616) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-N-(6-methylquinazolin-4-yl)-4-N-(1-methylsulfinylpropan-2-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-(6-methylquinazolin-4-yl)-4-N-(1-methylsulfinylpropan-2-yl)cyclohexane-1,4-diamine
PubChem CID130377616
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1-N-(6-methylquinazolin-4-yl)-4-N-(1-methylsulfinylpropan-2-yl)cyclohexane-1,4-diamine
SMILESCc1ccc2ncnc(NC3CCC(NC(C)CS(C)=O)CC3)c2c1
InChIInChI=1S/C19H28N4OS/c1-13-4-9-18-17(10-13)19(21-12-20-18)23-16-7-5-15(6-8-16)22-14(2)11-25(3)24/h4,9-10,12,14-16,22H,5-8,11H2,1-3H3,(H,20,21,23)
InChIKeyVMXHQFGDIILERB-UHFFFAOYSA-N
XLogP3.02
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-(6-methylquinazolin-4-yl)-4-N-(1-methylsulfinylpropan-2-yl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N-(6-methylquinazolin-4-yl)-4-N-(1-methylsulfinylpropan-2-yl)cyclohexane-1,4-diamine (CID 130377616) is 1-N-(6-methylquinazolin-4-yl)-4-N-(1-methylsulfinylpropan-2-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-(6-methylquinazolin-4-yl)-4-N-(1-methylsulfinylpropan-2-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-(6-methylquinazolin-4-yl)-4-N-(1-methylsulfinylpropan-2-yl)cyclohexane-1,4-diamine is Cc1ccc2ncnc(NC3CCC(NC(C)CS(C)=O)CC3)c2c1.
What is the InChIKey of 1-N-(6-methylquinazolin-4-yl)-4-N-(1-methylsulfinylpropan-2-yl)cyclohexane-1,4-diamine?
The InChIKey is VMXHQFGDIILERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-13-4-9-18-17(10-13)19(21-12-20-18)23-16-7-5-15(6-8-16)22-14(2)11-25(3)24/h4,9-10,12,14-16,22H,5-8,11H2,1-3H3,(H,20,21,23).
What are the key properties of 1-N-(6-methylquinazolin-4-yl)-4-N-(1-methylsulfinylpropan-2-yl)cyclohexane-1,4-diamine?
1-N-(6-methylquinazolin-4-yl)-4-N-(1-methylsulfinylpropan-2-yl)cyclohexane-1,4-diamine has a molecular weight of 360.53 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-methylquinazolin-4-yl)-4-N-(1-methylsulfinylpropan-2-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 130377616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).