N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide

C22H20ClN5O2 — CID 134178172

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnc(Cc2ccc3ncc(Cl)cc3c2)o1
InChIInChI=1S/C22H20ClN5O2/c1-12-5-20(24)28-13(2)17(12)10-27-22(29)19-11-26-21(30-19)7-14-3-4-18-15(6-14)8-16(23)9-25-18/h3-6,8-9,11H,7,10H2,1-2H3,(H2,24,28)(H,27,29)
InChIKeyBWAYCGGQOLRABV-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.99
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide (PubChem CID 134178172) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide
PubChem CID134178172
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnc(Cc2ccc3ncc(Cl)cc3c2)o1
InChIInChI=1S/C22H20ClN5O2/c1-12-5-20(24)28-13(2)17(12)10-27-22(29)19-11-26-21(30-19)7-14-3-4-18-15(6-14)8-16(23)9-25-18/h3-6,8-9,11H,7,10H2,1-2H3,(H2,24,28)(H,27,29)
InChIKeyBWAYCGGQOLRABV-UHFFFAOYSA-N
XLogP3.99
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide (CID 134178172) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cnc(Cc2ccc3ncc(Cl)cc3c2)o1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide?
The InChIKey is BWAYCGGQOLRABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-12-5-20(24)28-13(2)17(12)10-27-22(29)19-11-26-21(30-19)7-14-3-4-18-15(6-14)8-16(23)9-25-18/h3-6,8-9,11H,7,10H2,1-2H3,(H2,24,28)(H,27,29).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide has a molecular weight of 421.89 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 134178172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).