methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate

C10H12ClN3O2 — CID 135200676

IUPACmethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Cl)nc1NC1CCC1
InChIInChI=1S/C10H12ClN3O2/c1-16-9(15)7-5-12-10(11)14-8(7)13-6-3-2-4-6/h5-6H,2-4H2,1H3,(H,12,13,14)
InChIKeyPXFVTWRZUXFASX-UHFFFAOYSA-N
MW241.68 g/mol
LogP1.88
Rot. Bonds3

About methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate

methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate (PubChem CID 135200676) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate
PubChem CID135200676
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Namemethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Cl)nc1NC1CCC1
InChIInChI=1S/C10H12ClN3O2/c1-16-9(15)7-5-12-10(11)14-8(7)13-6-3-2-4-6/h5-6H,2-4H2,1H3,(H,12,13,14)
InChIKeyPXFVTWRZUXFASX-UHFFFAOYSA-N
XLogP1.88
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-chloro-4-(cyclohexylamino)pyrimidine-5-carboxylate
CID 135151263
[2-chloro-4-(cyclopropylamino)pyrimidin-5-yl]-silylmethanone
CID 162245679
ethyl 2-chloro-4-[(3-hydroxycyclobutyl)amino]pyrimidine-5-carboxylate
CID 156572666
methyl 2-chloro-4-methoxypyrimidine-5-carboxylate
CID 71741355
4-[(4-aminocyclohexyl)amino]-2-chloropyrimidine-5-carboxylic acid
CID 89127830
ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate
CID 156776383
2,5-dichloro-N-cyclopentylpyrimidin-4-amine
CID 79633393
ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate
CID 156776364
[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]carbamic acid
CID 141129534
2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid
CID 146273886
methyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate
CID 89398355
methyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate
CID 88589843

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate (CID 135200676) is methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate is COC(=O)c1cnc(Cl)nc1NC1CCC1.
What is the InChIKey of methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate?
The InChIKey is PXFVTWRZUXFASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c1-16-9(15)7-5-12-10(11)14-8(7)13-6-3-2-4-6/h5-6H,2-4H2,1H3,(H,12,13,14).
What are the key properties of methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate?
methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate has a molecular weight of 241.68 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 135200676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).