(2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one

C21H21Cl2N5O — CID 52941555

IUPAC(2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
SMILESN[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C21H21Cl2N5O/c22-16-6-5-14(11-17(16)23)12-18(24)21(29)28-9-7-27(8-10-28)20-15-3-1-2-4-19(15)25-13-26-20/h1-6,11,13,18H,7-10,12,24H2/t18-/m1/s1
InChIKeyMTTGHHGIRDNBKA-GOSISDBHSA-N
MW430.34 g/mol
LogP3.16
Rot. Bonds4

About (2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one

(2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (PubChem CID 52941555) has the molecular formula C21H21Cl2N5O and a molecular weight of 430.34 g/mol. Its IUPAC name is (2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
PubChem CID52941555
Molecular FormulaC21H21Cl2N5O
Molecular Weight430.34 g/mol
Exact Mass429.11
IUPAC Name(2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
SMILESN[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C21H21Cl2N5O/c22-16-6-5-14(11-17(16)23)12-18(24)21(29)28-9-7-27(8-10-28)20-15-3-1-2-4-19(15)25-13-26-20/h1-6,11,13,18H,7-10,12,24H2/t18-/m1/s1
InChIKeyMTTGHHGIRDNBKA-GOSISDBHSA-N
XLogP3.16
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (CID 52941555) is (2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one is N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1.
What is the InChIKey of (2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one?
The InChIKey is MTTGHHGIRDNBKA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21Cl2N5O/c22-16-6-5-14(11-17(16)23)12-18(24)21(29)28-9-7-27(8-10-28)20-15-3-1-2-4-19(15)25-13-26-20/h1-6,11,13,18H,7-10,12,24H2/t18-/m1/s1.
What are the key properties of (2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one?
(2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one has a molecular weight of 430.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(3,4-dichlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 52941555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).