6-[bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine

C28H30Cl2F3N5O2S — CID 118916232

IUPAC6-[bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine
SMILESCN1c2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2C(N)N(C2CCN(S(=O)(=O)C(F)(F)F)CC2)C1N
InChIInChI=1S/C28H30Cl2F3N5O2S/c1-36-24-11-6-19(25(17-2-7-20(29)8-3-17)18-4-9-21(30)10-5-18)16-23(24)26(34)38(27(36)35)22-12-14-37(15-13-22)41(39,40)28(31,32)33/h2-11,16,22,25-27H,12-15,34-35H2,1H3
InChIKeyVGUNLRVPCJLZGN-UHFFFAOYSA-N
MW628.55 g/mol
LogP5.44
Rot. Bonds5

About 6-[bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine

6-[bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine (PubChem CID 118916232) has the molecular formula C28H30Cl2F3N5O2S and a molecular weight of 628.55 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine
PubChem CID118916232
Molecular FormulaC28H30Cl2F3N5O2S
Molecular Weight628.55 g/mol
Exact Mass627.14
IUPAC Name6-[bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine
SMILESCN1c2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2C(N)N(C2CCN(S(=O)(=O)C(F)(F)F)CC2)C1N
InChIInChI=1S/C28H30Cl2F3N5O2S/c1-36-24-11-6-19(25(17-2-7-20(29)8-3-17)18-4-9-21(30)10-5-18)16-23(24)26(34)38(27(36)35)22-12-14-37(15-13-22)41(39,40)28(31,32)33/h2-11,16,22,25-27H,12-15,34-35H2,1H3
InChIKeyVGUNLRVPCJLZGN-UHFFFAOYSA-N
XLogP5.44
TPSA95.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.55
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

6-[Bis(4-chlorophenyl)methyl]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one
CID 118324059
6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one
CID 118916148
6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine
CID 118916175
6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,4-dihydroquinolin-4-amine
CID 173673108
6-[bis(4-chlorophenyl)methyl]-N-piperidin-4-yl-1,2,3,4-tetrahydroquinazolin-4-amine
CID 126655915
4-[7-Chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile
CID 130384212

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine (CID 118916232) is 6-[bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine is CN1c2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2C(N)N(C2CCN(S(=O)(=O)C(F)(F)F)CC2)C1N.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine?
The InChIKey is VGUNLRVPCJLZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2F3N5O2S/c1-36-24-11-6-19(25(17-2-7-20(29)8-3-17)18-4-9-21(30)10-5-18)16-23(24)26(34)38(27(36)35)22-12-14-37(15-13-22)41(39,40)28(31,32)33/h2-11,16,22,25-27H,12-15,34-35H2,1H3.
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine?
6-[bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine has a molecular weight of 628.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine is sourced from PubChem (CID 118916232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).