4-[7-chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile

C20H21Cl2N5O2S — CID 130384212

IUPAC4-[7-chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile
SMILESCS(=O)(=O)N1CCN(C2NCNc3cc(Cl)c(-c4ccc(Cl)cc4)cc32)CC1C#N
InChIInChI=1S/C20H21Cl2N5O2S/c1-30(28,29)27-7-6-26(11-15(27)10-23)20-17-8-16(13-2-4-14(21)5-3-13)18(22)9-19(17)24-12-25-20/h2-5,8-9,15,20,24-25H,6-7,11-12H2,1H3
InChIKeyPASALOCKNXFLGS-UHFFFAOYSA-N
MW466.39 g/mol
LogP3.10
Rot. Bonds3

About 4-[7-chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile

4-[7-chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile (PubChem CID 130384212) has the molecular formula C20H21Cl2N5O2S and a molecular weight of 466.39 g/mol. Its IUPAC name is 4-[7-chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name4-[7-chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile
PubChem CID130384212
Molecular FormulaC20H21Cl2N5O2S
Molecular Weight466.39 g/mol
Exact Mass465.08
IUPAC Name4-[7-chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile
SMILESCS(=O)(=O)N1CCN(C2NCNc3cc(Cl)c(-c4ccc(Cl)cc4)cc32)CC1C#N
InChIInChI=1S/C20H21Cl2N5O2S/c1-30(28,29)27-7-6-26(11-15(27)10-23)20-17-8-16(13-2-4-14(21)5-3-13)18(22)9-19(17)24-12-25-20/h2-5,8-9,15,20,24-25H,6-7,11-12H2,1H3
InChIKeyPASALOCKNXFLGS-UHFFFAOYSA-N
XLogP3.10
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile?
The IUPAC name of 4-[7-chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile (CID 130384212) is 4-[7-chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile.
What is the SMILES notation for 4-[7-chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile?
The canonical SMILES for 4-[7-chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile is CS(=O)(=O)N1CCN(C2NCNc3cc(Cl)c(-c4ccc(Cl)cc4)cc32)CC1C#N.
What is the InChIKey of 4-[7-chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile?
The InChIKey is PASALOCKNXFLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O2S/c1-30(28,29)27-7-6-26(11-15(27)10-23)20-17-8-16(13-2-4-14(21)5-3-13)18(22)9-19(17)24-12-25-20/h2-5,8-9,15,20,24-25H,6-7,11-12H2,1H3.
What are the key properties of 4-[7-chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile?
4-[7-chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile has a molecular weight of 466.39 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-6-(4-chlorophenyl)-1,2,3,4-tetrahydroquinazolin-4-yl]-1-methylsulfonylpiperazine-2-carbonitrile is sourced from PubChem (CID 130384212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).