2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine

C16H18N4S — CID 80839993

IUPAC2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine
SMILESCCNc1nc(NCc2sccc2C)c2ccccc2n1
InChIInChI=1S/C16H18N4S/c1-3-17-16-19-13-7-5-4-6-12(13)15(20-16)18-10-14-11(2)8-9-21-14/h4-9H,3,10H2,1-2H3,(H2,17,18,19,20)
InChIKeyVJLBDLAPMVZEKQ-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.04
Rot. Bonds5

About 2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine

2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine (PubChem CID 80839993) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine
PubChem CID80839993
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine
SMILESCCNc1nc(NCc2sccc2C)c2ccccc2n1
InChIInChI=1S/C16H18N4S/c1-3-17-16-19-13-7-5-4-6-12(13)15(20-16)18-10-14-11(2)8-9-21-14/h4-9H,3,10H2,1-2H3,(H2,17,18,19,20)
InChIKeyVJLBDLAPMVZEKQ-UHFFFAOYSA-N
XLogP4.04
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-diamine
CID 103329049
2-N-ethyl-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 80776181
3-methyl-N-[(3-methylthiophen-2-yl)methyl]quinoxalin-2-amine
CID 34013980
N-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204399
3-N-[(3-methylthiophen-2-yl)methyl]quinoxaline-2,3-diamine
CID 102984697
4-N-benzyl-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103324221
2-N-ethyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinazoline-2,4-diamine
CID 80798310
4-N-(cyclopropylmethyl)-2-N-ethylquinazoline-2,4-diamine
CID 80770778
4-N-(2-ethoxyethyl)-2-N-ethylquinazoline-2,4-diamine
CID 80793590
2-N-ethyl-4-N-(4-methylpentyl)quinazoline-2,4-diamine
CID 80831170
methyl 3-[[2-(ethylamino)quinazolin-4-yl]amino]propanoate
CID 80798366
4-N-propyl-2-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91966295

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine?
The IUPAC name of 2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine (CID 80839993) is 2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine?
The canonical SMILES for 2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine is CCNc1nc(NCc2sccc2C)c2ccccc2n1.
What is the InChIKey of 2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine?
The InChIKey is VJLBDLAPMVZEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-3-17-16-19-13-7-5-4-6-12(13)15(20-16)18-10-14-11(2)8-9-21-14/h4-9H,3,10H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine?
2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine has a molecular weight of 298.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 80839993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).