methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate

C13H19N3O3 — CID 114214881

IUPACmethyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NCC1CCCC(O)C1
InChIInChI=1S/C13H19N3O3/c1-19-13(18)11-7-14-8-16-12(11)15-6-9-3-2-4-10(17)5-9/h7-10,17H,2-6H2,1H3,(H,14,15,16)
InChIKeyRRBPXBVPEVIOEG-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.23
Rot. Bonds4

About methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate

methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate (PubChem CID 114214881) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate
PubChem CID114214881
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NCC1CCCC(O)C1
InChIInChI=1S/C13H19N3O3/c1-19-13(18)11-7-14-8-16-12(11)15-6-9-3-2-4-10(17)5-9/h7-10,17H,2-6H2,1H3,(H,14,15,16)
InChIKeyRRBPXBVPEVIOEG-UHFFFAOYSA-N
XLogP1.23
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(3-hydroxycyclopentyl)methylamino]pyridine-3-carboxylate
CID 103269706
3-[[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 106138359
3-[[(6-hydrazinyl-5-propylpyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138769
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 142718123
methyl 6-[[(3-hydroxycyclohexyl)methylamino]methyl]pyridine-3-carboxylate
CID 106132514
5-bromo-N-(cyclobutylmethyl)pyrimidin-4-amine
CID 66341211
N-(cyclobutylmethyl)-5-iodopyrimidin-4-amine
CID 65418018
methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate
CID 114214703
3-[[(6-methoxypyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 104917710
2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 114148420
2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyridine-3-carboxylic acid
CID 114148584
5-chloro-N-[(4-chlorocyclohexyl)methyl]pyrimidin-4-amine
CID 106126003

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate (CID 114214881) is methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate is COC(=O)c1cncnc1NCC1CCCC(O)C1.
What is the InChIKey of methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate?
The InChIKey is RRBPXBVPEVIOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-19-13(18)11-7-14-8-16-12(11)15-6-9-3-2-4-10(17)5-9/h7-10,17H,2-6H2,1H3,(H,14,15,16).
What are the key properties of methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate?
methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 114214881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).