methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylate

C14H20N4O3 — CID 71123339

IUPACmethyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(N)ncn2)CC1
InChIInChI=1S/C14H20N4O3/c1-21-14(20)10-4-2-9(3-5-10)7-16-13(19)11-6-12(15)18-8-17-11/h6,8-10H,2-5,7H2,1H3,(H,16,19)(H2,15,17,18)
InChIKeyXWBGKURXXADUTG-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.77
Rot. Bonds4

About methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 71123339) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylate
PubChem CID71123339
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Namemethyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(N)ncn2)CC1
InChIInChI=1S/C14H20N4O3/c1-21-14(20)10-4-2-9(3-5-10)7-16-13(19)11-6-12(15)18-8-17-11/h6,8-10H,2-5,7H2,1H3,(H,16,19)(H2,15,17,18)
InChIKeyXWBGKURXXADUTG-UHFFFAOYSA-N
XLogP0.77
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylate (CID 71123339) is methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2cc(N)ncn2)CC1.
What is the InChIKey of methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is XWBGKURXXADUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-21-14(20)10-4-2-9(3-5-10)7-16-13(19)11-6-12(15)18-8-17-11/h6,8-10H,2-5,7H2,1H3,(H,16,19)(H2,15,17,18).
What are the key properties of methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 71123339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).