3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide

C20H18Cl2N4O3 — CID 135920659

IUPAC3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide
SMILESO=C(c1nc(Cl)ccc1Cl)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1
InChIInChI=1S/C20H18Cl2N4O3/c21-14-7-8-16(22)24-18(14)20(28)26(10-12-4-3-9-29-12)11-17-23-15-6-2-1-5-13(15)19(27)25-17/h1-2,5-8,12H,3-4,9-11H2,(H,23,25,27)/t12-/m0/s1
InChIKeyGGTRVVGAFFFGAT-LBPRGKRZSA-N
MW433.30 g/mol
LogP3.45
Rot. Bonds5

About 3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide

3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide (PubChem CID 135920659) has the molecular formula C20H18Cl2N4O3 and a molecular weight of 433.30 g/mol. Its IUPAC name is 3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide
PubChem CID135920659
Molecular FormulaC20H18Cl2N4O3
Molecular Weight433.30 g/mol
Exact Mass432.08
IUPAC Name3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide
SMILESO=C(c1nc(Cl)ccc1Cl)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1
InChIInChI=1S/C20H18Cl2N4O3/c21-14-7-8-16(22)24-18(14)20(28)26(10-12-4-3-9-29-12)11-17-23-15-6-2-1-5-13(15)19(27)25-17/h1-2,5-8,12H,3-4,9-11H2,(H,23,25,27)/t12-/m0/s1
InChIKeyGGTRVVGAFFFGAT-LBPRGKRZSA-N
XLogP3.45
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 135616548
2-(4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135891120
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,2-diphenylacetamide
CID 136772433
3-fluoro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135722369
N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrazine-2-carboxamide
CID 135758858
2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135888215
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-phenoxyacetamide
CID 135830344
3-methyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 135715107
2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 135949343
4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135857848
N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135843421
3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 135875296

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide (CID 135920659) is 3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide is O=C(c1nc(Cl)ccc1Cl)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1.
What is the InChIKey of 3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide?
The InChIKey is GGTRVVGAFFFGAT-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18Cl2N4O3/c21-14-7-8-16(22)24-18(14)20(28)26(10-12-4-3-9-29-12)11-17-23-15-6-2-1-5-13(15)19(27)25-17/h1-2,5-8,12H,3-4,9-11H2,(H,23,25,27)/t12-/m0/s1.
What are the key properties of 3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide?
3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide has a molecular weight of 433.30 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 135920659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).