3,5-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

C21H13Cl3N4O3 — CID 169045429

IUPAC3,5-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESO=C(Nc1cccc2ncn(Cc3cccnc3Cl)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C21H13Cl3N4O3/c22-13-7-12(8-14(23)18(13)29)20(30)27-16-5-1-4-15-17(16)21(31)28(10-26-15)9-11-3-2-6-25-19(11)24/h1-8,10,29H,9H2,(H,27,30)
InChIKeyOIQFSVUHTUUCGO-UHFFFAOYSA-N
MW475.72 g/mol
LogP4.76
Rot. Bonds4

About 3,5-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

3,5-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 169045429) has the molecular formula C21H13Cl3N4O3 and a molecular weight of 475.72 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
PubChem CID169045429
Molecular FormulaC21H13Cl3N4O3
Molecular Weight475.72 g/mol
Exact Mass474.01
IUPAC Name3,5-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESO=C(Nc1cccc2ncn(Cc3cccnc3Cl)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C21H13Cl3N4O3/c22-13-7-12(8-14(23)18(13)29)20(30)27-16-5-1-4-15-17(16)21(31)28(10-26-15)9-11-3-2-6-25-19(11)24/h1-8,10,29H,9H2,(H,27,30)
InChIKeyOIQFSVUHTUUCGO-UHFFFAOYSA-N
XLogP4.76
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.72
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-Dichloro-2-hydroxyphenyl)-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 2803197
2-(3,5-dichloro-2-hydroxyphenyl)-3-(2-(2-pyridinyl)ethyl)-2,3-dihydro-4(1H)-quinazolinone
CID 332154
US20230278981, Example 16
CID 163301000
US20230278981, Example 1
CID 163301011
US20230278981, Example 52
CID 163301018
US20230278981, Example 122
CID 163301020
US20230278981, Example 57
CID 163301021
Hsd17B13-IN-34
CID 163301026
US20230278981, Example 77
CID 163301027
US20230278981, Example 172
CID 163301028
US20230278981, Example 92
CID 163301033
US20230278981, Example 140
CID 163301034

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (CID 169045429) is 3,5-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is O=C(Nc1cccc2ncn(Cc3cccnc3Cl)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is OIQFSVUHTUUCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3N4O3/c22-13-7-12(8-14(23)18(13)29)20(30)27-16-5-1-4-15-17(16)21(31)28(10-26-15)9-11-3-2-6-25-19(11)24/h1-8,10,29H,9H2,(H,27,30).
What are the key properties of 3,5-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
3,5-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 475.72 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 169045429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).