(2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide

C22H19Cl2N5O2 — CID 118018909

IUPAC(2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@@H]1C(N)=O
InChIInChI=1S/C22H19Cl2N5O2/c1-2-20(30)29-8-7-28(11-19(29)21(25)31)22-16-9-15(13-3-5-14(23)6-4-13)17(24)10-18(16)26-12-27-22/h2-6,9-10,12,19H,1,7-8,11H2,(H2,25,31)/t19-/m1/s1
InChIKeyFRSSAEVAURADPX-LJQANCHMSA-N
MW456.33 g/mol
LogP3.29
Rot. Bonds4

About (2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide

(2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide (PubChem CID 118018909) has the molecular formula C22H19Cl2N5O2 and a molecular weight of 456.33 g/mol. Its IUPAC name is (2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide
PubChem CID118018909
Molecular FormulaC22H19Cl2N5O2
Molecular Weight456.33 g/mol
Exact Mass455.09
IUPAC Name(2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@@H]1C(N)=O
InChIInChI=1S/C22H19Cl2N5O2/c1-2-20(30)29-8-7-28(11-19(29)21(25)31)22-16-9-15(13-3-5-14(23)6-4-13)17(24)10-18(16)26-12-27-22/h2-6,9-10,12,19H,1,7-8,11H2,(H2,25,31)/t19-/m1/s1
InChIKeyFRSSAEVAURADPX-LJQANCHMSA-N
XLogP3.29
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide?
The IUPAC name of (2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide (CID 118018909) is (2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide is C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@@H]1C(N)=O.
What is the InChIKey of (2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide?
The InChIKey is FRSSAEVAURADPX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19Cl2N5O2/c1-2-20(30)29-8-7-28(11-19(29)21(25)31)22-16-9-15(13-3-5-14(23)6-4-13)17(24)10-18(16)26-12-27-22/h2-6,9-10,12,19H,1,7-8,11H2,(H2,25,31)/t19-/m1/s1.
What are the key properties of (2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide?
(2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide has a molecular weight of 456.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide is sourced from PubChem (CID 118018909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).