methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate

C13H19N3O2 — CID 114214703

IUPACmethyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NC1CCC(C)CC1
InChIInChI=1S/C13H19N3O2/c1-9-3-5-10(6-4-9)16-12-11(13(17)18-2)7-14-8-15-12/h7-10H,3-6H2,1-2H3,(H,14,15,16)
InChIKeySOQRYOLECRTUGZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.25
Rot. Bonds3

About methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate

methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate (PubChem CID 114214703) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate
PubChem CID114214703
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Namemethyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NC1CCC(C)CC1
InChIInChI=1S/C13H19N3O2/c1-9-3-5-10(6-4-9)16-12-11(13(17)18-2)7-14-8-15-12/h7-10H,3-6H2,1-2H3,(H,14,15,16)
InChIKeySOQRYOLECRTUGZ-UHFFFAOYSA-N
XLogP2.25
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(cyclopropylamino)pyridine-3-carboxylate
CID 60722666
methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate
CID 135200676
methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate
CID 114214892
methyl 2-[(4-methylcycloheptyl)amino]benzoate
CID 65081177
methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate
CID 114214881
4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide
CID 112755498
4-N-(5-iodopyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine
CID 79110333
4-[(2-methylcyclopropyl)amino]pyrimidine-5-carboxylic acid
CID 130484563
methyl 2-[(3-methoxycyclopentyl)amino]pyridine-3-carboxylate
CID 103082179
methyl 4-methylsulfanylpyrimidine-5-carboxylate
CID 130484620
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 142718123
methyl 5-bromo-2-[[4-(cyclohexylmethyl)cyclohexyl]amino]pyridine-3-carboxylate
CID 148571308

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate (CID 114214703) is methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate is COC(=O)c1cncnc1NC1CCC(C)CC1.
What is the InChIKey of methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate?
The InChIKey is SOQRYOLECRTUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-3-5-10(6-4-9)16-12-11(13(17)18-2)7-14-8-15-12/h7-10H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate?
methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 114214703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).