4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane

C22H31N5S — CID 160509911

IUPAC4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane
SMILESC.CN(C)c1nc(NC2CCC(NCc3ccsc3)CC2)nc2ccccc12
InChIInChI=1S/C21H27N5S.CH4/c1-26(2)20-18-5-3-4-6-19(18)24-21(25-20)23-17-9-7-16(8-10-17)22-13-15-11-12-27-14-15;/h3-6,11-12,14,16-17,22H,7-10,13H2,1-2H3,(H,23,24,25);1H4
InChIKeyQSXJRAWCDZFLOF-UHFFFAOYSA-N
MW397.59 g/mol
LogP4.91
Rot. Bonds6

About 4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane

4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane (PubChem CID 160509911) has the molecular formula C22H31N5S and a molecular weight of 397.59 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane
PubChem CID160509911
Molecular FormulaC22H31N5S
Molecular Weight397.59 g/mol
Exact Mass397.23
IUPAC Name4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane
SMILESC.CN(C)c1nc(NC2CCC(NCc3ccsc3)CC2)nc2ccccc12
InChIInChI=1S/C21H27N5S.CH4/c1-26(2)20-18-5-3-4-6-19(18)24-21(25-20)23-17-9-7-16(8-10-17)22-13-15-11-12-27-14-15;/h3-6,11-12,14,16-17,22H,7-10,13H2,1-2H3,(H,23,24,25);1H4
InChIKeyQSXJRAWCDZFLOF-UHFFFAOYSA-N
XLogP4.91
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane?
The IUPAC name of 4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane (CID 160509911) is 4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane.
What is the SMILES notation for 4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane?
The canonical SMILES for 4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane is C.CN(C)c1nc(NC2CCC(NCc3ccsc3)CC2)nc2ccccc12.
What is the InChIKey of 4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane?
The InChIKey is QSXJRAWCDZFLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5S.CH4/c1-26(2)20-18-5-3-4-6-19(18)24-21(25-20)23-17-9-7-16(8-10-17)22-13-15-11-12-27-14-15;/h3-6,11-12,14,16-17,22H,7-10,13H2,1-2H3,(H,23,24,25);1H4.
What are the key properties of 4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane?
4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane has a molecular weight of 397.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane is sourced from PubChem (CID 160509911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).