methyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate

C13H11ClN4O3 — CID 168979744

IUPACmethyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)Nc2ccnc(Cl)c2)ccn1
InChIInChI=1S/C13H11ClN4O3/c1-21-12(19)10-6-8(2-4-15-10)17-13(20)18-9-3-5-16-11(14)7-9/h2-7H,1H3,(H2,15,16,17,18,20)
InChIKeyQFOCAPCNIRKWJY-UHFFFAOYSA-N
MW306.71 g/mol
LogP2.56
Rot. Bonds3

About methyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate

methyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate (PubChem CID 168979744) has the molecular formula C13H11ClN4O3 and a molecular weight of 306.71 g/mol. Its IUPAC name is methyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate
PubChem CID168979744
Molecular FormulaC13H11ClN4O3
Molecular Weight306.71 g/mol
Exact Mass306.05
IUPAC Namemethyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)Nc2ccnc(Cl)c2)ccn1
InChIInChI=1S/C13H11ClN4O3/c1-21-12(19)10-6-8(2-4-15-10)17-13(20)18-9-3-5-16-11(14)7-9/h2-7H,1H3,(H2,15,16,17,18,20)
InChIKeyQFOCAPCNIRKWJY-UHFFFAOYSA-N
XLogP2.56
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-pyridinyl)-3-(3-methoxyphenyl)urea
CID 86001834
1-(2-chloro-4-pyridinyl)-3-(2-methylpropyl)urea
CID 14625226
1-(2-chloro-4-pyridinyl)-3-(3,4,5-trifluorophenyl)urea
CID 150183067
1-(2-chloro-4-pyridinyl)-3-(3-methoxypropyl)urea
CID 134098121
methyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 71248936
N,N'-bis(2-chloro-4-pyridinyl)propanediamide
CID 86045636
N-(2-chloro-4-pyridinyl)-2,2-dimethylpropanamide
CID 58398271
4-[(3-chloro-4-methylphenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 63651885
ethyl 2-[(2-chloro-4-pyridinyl)carbamoylamino]acetate
CID 134101188
methyl 4-pyridin-4-ylpyridine-2-carboxylate
CID 46317488
N-(2-chloro-4-pyridinyl)pyrimidine-4-carboxamide
CID 140508287
methyl 4-methylpyridine-2-carboxylate
CID 10920693

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate (CID 168979744) is methyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate is COC(=O)c1cc(NC(=O)Nc2ccnc(Cl)c2)ccn1.
What is the InChIKey of methyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate?
The InChIKey is QFOCAPCNIRKWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O3/c1-21-12(19)10-6-8(2-4-15-10)17-13(20)18-9-3-5-16-11(14)7-9/h2-7H,1H3,(H2,15,16,17,18,20).
What are the key properties of methyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate?
methyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate has a molecular weight of 306.71 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-4-pyridinyl)carbamoylamino]pyridine-2-carboxylate is sourced from PubChem (CID 168979744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).