4-N-cyclopropyl-2-N-(4-ethylsulfonyl-2-methylphenyl)-8-methoxyquinazoline-2,4-diamine

C21H24N4O3S — CID 67717915

IUPAC4-N-cyclopropyl-2-N-(4-ethylsulfonyl-2-methylphenyl)-8-methoxyquinazoline-2,4-diamine
SMILESCCS(=O)(=O)c1ccc(Nc2nc(NC3CC3)c3cccc(OC)c3n2)c(C)c1
InChIInChI=1S/C21H24N4O3S/c1-4-29(26,27)15-10-11-17(13(2)12-15)23-21-24-19-16(6-5-7-18(19)28-3)20(25-21)22-14-8-9-14/h5-7,10-12,14H,4,8-9H2,1-3H3,(H2,22,23,24,25)
InChIKeyCMMPUOSFBQDCPL-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.06
Rot. Bonds7

About 4-N-cyclopropyl-2-N-(4-ethylsulfonyl-2-methylphenyl)-8-methoxyquinazoline-2,4-diamine

4-N-cyclopropyl-2-N-(4-ethylsulfonyl-2-methylphenyl)-8-methoxyquinazoline-2,4-diamine (PubChem CID 67717915) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-N-cyclopropyl-2-N-(4-ethylsulfonyl-2-methylphenyl)-8-methoxyquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-2-N-(4-ethylsulfonyl-2-methylphenyl)-8-methoxyquinazoline-2,4-diamine
PubChem CID67717915
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name4-N-cyclopropyl-2-N-(4-ethylsulfonyl-2-methylphenyl)-8-methoxyquinazoline-2,4-diamine
SMILESCCS(=O)(=O)c1ccc(Nc2nc(NC3CC3)c3cccc(OC)c3n2)c(C)c1
InChIInChI=1S/C21H24N4O3S/c1-4-29(26,27)15-10-11-17(13(2)12-15)23-21-24-19-16(6-5-7-18(19)28-3)20(25-21)22-14-8-9-14/h5-7,10-12,14H,4,8-9H2,1-3H3,(H2,22,23,24,25)
InChIKeyCMMPUOSFBQDCPL-UHFFFAOYSA-N
XLogP4.06
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-2-N-(4-ethylsulfonyl-2-methylphenyl)-8-methoxyquinazoline-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-2-N-(4-ethylsulfonyl-2-methylphenyl)-8-methoxyquinazoline-2,4-diamine (CID 67717915) is 4-N-cyclopropyl-2-N-(4-ethylsulfonyl-2-methylphenyl)-8-methoxyquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-2-N-(4-ethylsulfonyl-2-methylphenyl)-8-methoxyquinazoline-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-2-N-(4-ethylsulfonyl-2-methylphenyl)-8-methoxyquinazoline-2,4-diamine is CCS(=O)(=O)c1ccc(Nc2nc(NC3CC3)c3cccc(OC)c3n2)c(C)c1.
What is the InChIKey of 4-N-cyclopropyl-2-N-(4-ethylsulfonyl-2-methylphenyl)-8-methoxyquinazoline-2,4-diamine?
The InChIKey is CMMPUOSFBQDCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-29(26,27)15-10-11-17(13(2)12-15)23-21-24-19-16(6-5-7-18(19)28-3)20(25-21)22-14-8-9-14/h5-7,10-12,14H,4,8-9H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-N-cyclopropyl-2-N-(4-ethylsulfonyl-2-methylphenyl)-8-methoxyquinazoline-2,4-diamine?
4-N-cyclopropyl-2-N-(4-ethylsulfonyl-2-methylphenyl)-8-methoxyquinazoline-2,4-diamine has a molecular weight of 412.52 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-2-N-(4-ethylsulfonyl-2-methylphenyl)-8-methoxyquinazoline-2,4-diamine is sourced from PubChem (CID 67717915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).