6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine

C27H26Cl2N4O2S — CID 118916082

IUPAC6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine
SMILESO=S1(=O)CCN(CCNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C27H26Cl2N4O2S/c28-22-6-1-19(2-7-22)26(20-3-8-23(29)9-4-20)21-5-10-25-24(17-21)27(32-18-31-25)30-11-12-33-13-15-36(34,35)16-14-33/h1-10,17-18,26H,11-16H2,(H,30,31,32)
InChIKeyWFBGYXUFXBHCIC-UHFFFAOYSA-N
MW541.50 g/mol
LogP5.26
Rot. Bonds7

About 6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine

6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine (PubChem CID 118916082) has the molecular formula C27H26Cl2N4O2S and a molecular weight of 541.50 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine
PubChem CID118916082
Molecular FormulaC27H26Cl2N4O2S
Molecular Weight541.50 g/mol
Exact Mass540.12
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine
SMILESO=S1(=O)CCN(CCNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C27H26Cl2N4O2S/c28-22-6-1-19(2-7-22)26(20-3-8-23(29)9-4-20)21-5-10-25-24(17-21)27(32-18-31-25)30-11-12-33-13-15-36(34,35)16-14-33/h1-10,17-18,26H,11-16H2,(H,30,31,32)
InChIKeyWFBGYXUFXBHCIC-UHFFFAOYSA-N
XLogP5.26
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine (CID 118916082) is 6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine is O=S1(=O)CCN(CCNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine?
The InChIKey is WFBGYXUFXBHCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O2S/c28-22-6-1-19(2-7-22)26(20-3-8-23(29)9-4-20)21-5-10-25-24(17-21)27(32-18-31-25)30-11-12-33-13-15-36(34,35)16-14-33/h1-10,17-18,26H,11-16H2,(H,30,31,32).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine has a molecular weight of 541.50 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 118916082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).