[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C19H17ClN4O4 — CID 135568679

IUPAC[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESC[C@@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C19H17ClN4O4/c1-11(18(26)23-14-7-4-10-21-17(14)20)28-16(25)9-8-15-22-13-6-3-2-5-12(13)19(27)24-15/h2-7,10-11H,8-9H2,1H3,(H,23,26)(H,22,24,27)/t11-/m1/s1
InChIKeyYLPISLPPQYSVNG-LLVKDONJSA-N
MW400.82 g/mol
LogP2.47
Rot. Bonds6

About [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135568679) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135568679
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESC[C@@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C19H17ClN4O4/c1-11(18(26)23-14-7-4-10-21-17(14)20)28-16(25)9-8-15-22-13-6-3-2-5-12(13)19(27)24-15/h2-7,10-11H,8-9H2,1H3,(H,23,26)(H,22,24,27)/t11-/m1/s1
InChIKeyYLPISLPPQYSVNG-LLVKDONJSA-N
XLogP2.47
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 52.47
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

[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568669
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568680
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135414705
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831560
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831793
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135816991
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831638
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831766
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568694
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135511812
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 8956074
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831714

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135568679) is [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is C[C@@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cccnc1Cl.
What is the InChIKey of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is YLPISLPPQYSVNG-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-11(18(26)23-14-7-4-10-21-17(14)20)28-16(25)9-8-15-22-13-6-3-2-5-12(13)19(27)24-15/h2-7,10-11H,8-9H2,1H3,(H,23,26)(H,22,24,27)/t11-/m1/s1.
What are the key properties of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 400.82 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135568679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).