N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide

C9H9BrClN3OS — CID 115594421

IUPACN-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
SMILESC=C(Br)CNC(=O)c1nc(SC)ncc1Cl
InChIInChI=1S/C9H9BrClN3OS/c1-5(10)3-12-8(15)7-6(11)4-13-9(14-7)16-2/h4H,1,3H2,2H3,(H,12,15)
InChIKeyCEEJVMCKPSSCHG-UHFFFAOYSA-N
MW322.62 g/mol
LogP2.49
Rot. Bonds4

About N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide

N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 115594421) has the molecular formula C9H9BrClN3OS and a molecular weight of 322.62 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID115594421
Molecular FormulaC9H9BrClN3OS
Molecular Weight322.62 g/mol
Exact Mass320.93
IUPAC NameN-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
SMILESC=C(Br)CNC(=O)c1nc(SC)ncc1Cl
InChIInChI=1S/C9H9BrClN3OS/c1-5(10)3-12-8(15)7-6(11)4-13-9(14-7)16-2/h4H,1,3H2,2H3,(H,12,15)
InChIKeyCEEJVMCKPSSCHG-UHFFFAOYSA-N
XLogP2.49
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.62
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 113472142
5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 103825292
5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 64911102
5-chloro-N-(furan-2-ylmethyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6463310
5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide
CID 103726319
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid
CID 65217834
5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 103899838
5-chloro-N-(2,2-diphenylpropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24653889
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid
CID 65218897
5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46586010
5-chloro-N-[(2,4-dimethylphenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46590925

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide (CID 115594421) is N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide is C=C(Br)CNC(=O)c1nc(SC)ncc1Cl.
What is the InChIKey of N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is CEEJVMCKPSSCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN3OS/c1-5(10)3-12-8(15)7-6(11)4-13-9(14-7)16-2/h4H,1,3H2,2H3,(H,12,15).
What are the key properties of N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide?
N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 322.62 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 115594421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).