4,6-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide

C20H12Cl3N5O3 — CID 163301020

IUPAC4,6-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
SMILESO=C(Nc1cccc2ncn(Cc3cccnc3Cl)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIInChI=1S/C20H12Cl3N5O3/c21-11-7-14(26-18(23)16(11)29)19(30)27-13-5-1-4-12-15(13)20(31)28(9-25-12)8-10-3-2-6-24-17(10)22/h1-7,9,29H,8H2,(H,27,30)
InChIKeyPNIRPIJKLFJVIF-UHFFFAOYSA-N
MW476.71 g/mol
LogP4.15
Rot. Bonds4

About 4,6-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide

4,6-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide (PubChem CID 163301020) has the molecular formula C20H12Cl3N5O3 and a molecular weight of 476.71 g/mol. Its IUPAC name is 4,6-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
PubChem CID163301020
Molecular FormulaC20H12Cl3N5O3
Molecular Weight476.71 g/mol
Exact Mass475.00
IUPAC Name4,6-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
SMILESO=C(Nc1cccc2ncn(Cc3cccnc3Cl)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIInChI=1S/C20H12Cl3N5O3/c21-11-7-14(26-18(23)16(11)29)19(30)27-13-5-1-4-12-15(13)20(31)28(9-25-12)8-10-3-2-6-24-17(10)22/h1-7,9,29H,8H2,(H,27,30)
InChIKeyPNIRPIJKLFJVIF-UHFFFAOYSA-N
XLogP4.15
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.71
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
The IUPAC name of 4,6-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide (CID 163301020) is 4,6-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide.
What is the SMILES notation for 4,6-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
The canonical SMILES for 4,6-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide is O=C(Nc1cccc2ncn(Cc3cccnc3Cl)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
The InChIKey is PNIRPIJKLFJVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl3N5O3/c21-11-7-14(26-18(23)16(11)29)19(30)27-13-5-1-4-12-15(13)20(31)28(9-25-12)8-10-3-2-6-24-17(10)22/h1-7,9,29H,8H2,(H,27,30).
What are the key properties of 4,6-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
4,6-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide has a molecular weight of 476.71 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-[3-[(2-chloro-3-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 163301020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).