4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine

C17H15F3N4O2S — CID 11538501

IUPAC4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine
SMILESCNc1nc(N)nc2cc(-c3c(C(F)(F)F)cccc3S(C)(=O)=O)ccc12
InChIInChI=1S/C17H15F3N4O2S/c1-22-15-10-7-6-9(8-12(10)23-16(21)24-15)14-11(17(18,19)20)4-3-5-13(14)27(2,25)26/h3-8H,1-2H3,(H3,21,22,23,24)
InChIKeyPUUWQCDTURLFJK-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.34
Rot. Bonds3

About 4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine

4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine (PubChem CID 11538501) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine
PubChem CID11538501
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine
SMILESCNc1nc(N)nc2cc(-c3c(C(F)(F)F)cccc3S(C)(=O)=O)ccc12
InChIInChI=1S/C17H15F3N4O2S/c1-22-15-10-7-6-9(8-12(10)23-16(21)24-15)14-11(17(18,19)20)4-3-5-13(14)27(2,25)26/h3-8H,1-2H3,(H3,21,22,23,24)
InChIKeyPUUWQCDTURLFJK-UHFFFAOYSA-N
XLogP3.34
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Cgp71683A
CID 9849276
6-(2-Naphthalenylsulfonyl)-2,4-quinazolinediamine
CID 98652
Cgp-71683a free base
CID 5312114
6-Methyl-7-(4-methylsulfonylphenyl)quinazoline-2,4-diamine
CID 56666218
7-(4-Methylsulfonylphenyl)quinazoline-2,4-diamine
CID 56669625
Naphthalene-1-sulfonic acid [6-(4-amino-quinazolin-2-ylamino)-hexyl]-amide
CID 9955360
4-N-methyl-7-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 15981929
4-N-methyl-6-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 15983717
2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
CID 44129212
Naphthalene-1-sulfonic acid {4-[(4-amino-quinazolin-2-ylamino)-methyl]-cyclohexylmethyl}-methyl-amide
CID 44271442
Naphthalene-1-sulfonic acid 4-[(4-amino-quinazolin-2-ylamino)-methyl]-benzylamide
CID 44271484
Naphthalene-1-sulfonic acid [4-(4-amino-quinazolin-2-ylamino)-cyclohexylmethyl]-amide
CID 44271565

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine (CID 11538501) is 4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine is CNc1nc(N)nc2cc(-c3c(C(F)(F)F)cccc3S(C)(=O)=O)ccc12.
What is the InChIKey of 4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine?
The InChIKey is PUUWQCDTURLFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-22-15-10-7-6-9(8-12(10)23-16(21)24-15)14-11(17(18,19)20)4-3-5-13(14)27(2,25)26/h3-8H,1-2H3,(H3,21,22,23,24).
What are the key properties of 4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine?
4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine has a molecular weight of 396.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine is sourced from PubChem (CID 11538501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).