methyl 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylate

C15H22F2N4O3 — CID 137398612

IUPACmethyl 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NCCOC(F)F)nc1NC1CCCCC1
InChIInChI=1S/C15H22F2N4O3/c1-23-13(22)11-9-19-15(18-7-8-24-14(16)17)21-12(11)20-10-5-3-2-4-6-10/h9-10,14H,2-8H2,1H3,(H2,18,19,20,21)
InChIKeyVNYFRLHKUHBQLY-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.66
Rot. Bonds8

About methyl 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylate

methyl 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylate (PubChem CID 137398612) has the molecular formula C15H22F2N4O3 and a molecular weight of 344.36 g/mol. Its IUPAC name is methyl 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylate
PubChem CID137398612
Molecular FormulaC15H22F2N4O3
Molecular Weight344.36 g/mol
Exact Mass344.17
IUPAC Namemethyl 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NCCOC(F)F)nc1NC1CCCCC1
InChIInChI=1S/C15H22F2N4O3/c1-23-13(22)11-9-19-15(18-7-8-24-14(16)17)21-12(11)20-10-5-3-2-4-6-10/h9-10,14H,2-8H2,1H3,(H2,18,19,20,21)
InChIKeyVNYFRLHKUHBQLY-UHFFFAOYSA-N
XLogP2.66
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylate (CID 137398612) is methyl 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylate is COC(=O)c1cnc(NCCOC(F)F)nc1NC1CCCCC1.
What is the InChIKey of methyl 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylate?
The InChIKey is VNYFRLHKUHBQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4O3/c1-23-13(22)11-9-19-15(18-7-8-24-14(16)17)21-12(11)20-10-5-3-2-4-6-10/h9-10,14H,2-8H2,1H3,(H2,18,19,20,21).
What are the key properties of methyl 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylate?
methyl 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylate has a molecular weight of 344.36 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 137398612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).