N-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C13H10ClN3O — CID 116798436

IUPACN-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(Nc1ccnc(Cl)n1)C1Cc2ccccc21
InChIInChI=1S/C13H10ClN3O/c14-13-15-6-5-11(17-13)16-12(18)10-7-8-3-1-2-4-9(8)10/h1-6,10H,7H2,(H,15,16,17,18)
InChIKeyIPMASOOERJTBMF-UHFFFAOYSA-N
MW259.70 g/mol
LogP2.41
Rot. Bonds2

About N-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 116798436) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is N-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID116798436
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC NameN-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(Nc1ccnc(Cl)n1)C1Cc2ccccc21
InChIInChI=1S/C13H10ClN3O/c14-13-15-6-5-11(17-13)16-12(18)10-7-8-3-1-2-4-9(8)10/h1-6,10H,7H2,(H,15,16,17,18)
InChIKeyIPMASOOERJTBMF-UHFFFAOYSA-N
XLogP2.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloropyrimidin-4-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 116798426
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 102821041
N-(2-chloropyrimidin-4-yl)-4-methylcyclohexane-1-carboxamide
CID 116798469
N-(5-propan-2-yl-1H-pyrazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 112692653
(7S)-N-(3-phenyl-2-pyridinyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 124885059
N-(4-hydroxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396911
N-[5-(1-methylimidazol-2-yl)-1H-pyrazol-3-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 166230189
N-(4-chloro-3-hydroxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394969
3-amino-N-(2-chloropyrimidin-4-yl)cyclopentane-1-carboxamide
CID 116795102
(7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 95981281
N-(2-amino-5-chlorophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394332
N-(2-chloropyrimidin-4-yl)-3-methylpyrrolidine-2-carboxamide
CID 102780141

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 116798436) is N-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is O=C(Nc1ccnc(Cl)n1)C1Cc2ccccc21.
What is the InChIKey of N-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is IPMASOOERJTBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O/c14-13-15-6-5-11(17-13)16-12(18)10-7-8-3-1-2-4-9(8)10/h1-6,10H,7H2,(H,15,16,17,18).
What are the key properties of N-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 259.70 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropyrimidin-4-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 116798436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).