2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine

C16H18N4S — CID 80774533

IUPAC2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine
SMILESCCNc1nc(N(C)Cc2ccsc2)c2ccccc2n1
InChIInChI=1S/C16H18N4S/c1-3-17-16-18-14-7-5-4-6-13(14)15(19-16)20(2)10-12-8-9-21-11-12/h4-9,11H,3,10H2,1-2H3,(H,17,18,19)
InChIKeyAYMZDAIXIVVNKQ-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.76
Rot. Bonds5

About 2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine

2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine (PubChem CID 80774533) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine
PubChem CID80774533
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine
SMILESCCNc1nc(N(C)Cc2ccsc2)c2ccccc2n1
InChIInChI=1S/C16H18N4S/c1-3-17-16-18-14-7-5-4-6-13(14)15(19-16)20(2)10-12-8-9-21-11-12/h4-9,11H,3,10H2,1-2H3,(H,17,18,19)
InChIKeyAYMZDAIXIVVNKQ-UHFFFAOYSA-N
XLogP3.76
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine (CID 80774533) is 2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine is CCNc1nc(N(C)Cc2ccsc2)c2ccccc2n1.
What is the InChIKey of 2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine?
The InChIKey is AYMZDAIXIVVNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-3-17-16-18-14-7-5-4-6-13(14)15(19-16)20(2)10-12-8-9-21-11-12/h4-9,11H,3,10H2,1-2H3,(H,17,18,19).
What are the key properties of 2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine?
2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine has a molecular weight of 298.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 80774533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).