2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one

C25H21Cl2N5O3 — CID 138543072

IUPAC2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
SMILESO=C(c1ccc(OCc2cc(Cl)ccn2)c(Cl)c1)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C25H21Cl2N5O3/c26-17-7-8-28-18(14-17)15-35-22-6-5-16(13-20(22)27)24(34)31-9-11-32(12-10-31)25-29-21-4-2-1-3-19(21)23(33)30-25/h1-8,13-14H,9-12,15H2,(H,29,30,33)
InChIKeyGFTJRWUNSWOILU-UHFFFAOYSA-N
MW510.38 g/mol
LogP4.17
Rot. Bonds5

About 2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one

2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one (PubChem CID 138543072) has the molecular formula C25H21Cl2N5O3 and a molecular weight of 510.38 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
PubChem CID138543072
Molecular FormulaC25H21Cl2N5O3
Molecular Weight510.38 g/mol
Exact Mass509.10
IUPAC Name2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
SMILESO=C(c1ccc(OCc2cc(Cl)ccn2)c(Cl)c1)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C25H21Cl2N5O3/c26-17-7-8-28-18(14-17)15-35-22-6-5-16(13-20(22)27)24(34)31-9-11-32(12-10-31)25-29-21-4-2-1-3-19(21)23(33)30-25/h1-8,13-14H,9-12,15H2,(H,29,30,33)
InChIKeyGFTJRWUNSWOILU-UHFFFAOYSA-N
XLogP4.17
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[4-(quinoline-7-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543038
2-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138542994
2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543136
2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543152
2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543156
2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543629
2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543554
2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 142555409
2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543043
2-[4-[7-(4-fluorophenyl)quinoline-3-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 166688154
2-[4-[4-[3-(methoxymethyl)pyrrolidin-1-yl]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138554206
2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135899756

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one (CID 138543072) is 2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one is O=C(c1ccc(OCc2cc(Cl)ccn2)c(Cl)c1)N1CCN(c2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The InChIKey is GFTJRWUNSWOILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O3/c26-17-7-8-28-18(14-17)15-35-22-6-5-16(13-20(22)27)24(34)31-9-11-32(12-10-31)25-29-21-4-2-1-3-19(21)23(33)30-25/h1-8,13-14H,9-12,15H2,(H,29,30,33).
What are the key properties of 2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one has a molecular weight of 510.38 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 138543072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).