4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid

C14H20F2N4O3 — CID 137399664

IUPAC4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NCCOC(F)F)nc1NC1CCCCC1
InChIInChI=1S/C14H20F2N4O3/c15-13(16)23-7-6-17-14-18-8-10(12(21)22)11(20-14)19-9-4-2-1-3-5-9/h8-9,13H,1-7H2,(H,21,22)(H2,17,18,19,20)
InChIKeyVDTGNDPMRXXYFK-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.57
Rot. Bonds8

About 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid

4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid (PubChem CID 137399664) has the molecular formula C14H20F2N4O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid
PubChem CID137399664
Molecular FormulaC14H20F2N4O3
Molecular Weight330.34 g/mol
Exact Mass330.15
IUPAC Name4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NCCOC(F)F)nc1NC1CCCCC1
InChIInChI=1S/C14H20F2N4O3/c15-13(16)23-7-6-17-14-18-8-10(12(21)22)11(20-14)19-9-4-2-1-3-5-9/h8-9,13H,1-7H2,(H,21,22)(H2,17,18,19,20)
InChIKeyVDTGNDPMRXXYFK-UHFFFAOYSA-N
XLogP2.57
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid (CID 137399664) is 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(NCCOC(F)F)nc1NC1CCCCC1.
What is the InChIKey of 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid?
The InChIKey is VDTGNDPMRXXYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O3/c15-13(16)23-7-6-17-14-18-8-10(12(21)22)11(20-14)19-9-4-2-1-3-5-9/h8-9,13H,1-7H2,(H,21,22)(H2,17,18,19,20).
What are the key properties of 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid?
4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 137399664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).