2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-ethylcyclohexylidene]acetic acid

C14H17ClFN3O2 — CID 126662170

IUPAC2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-ethylcyclohexylidene]acetic acid
SMILESCCC1CCC(Nc2nc(Cl)ncc2F)CC1=CC(=O)O
InChIInChI=1S/C14H17ClFN3O2/c1-2-8-3-4-10(5-9(8)6-12(20)21)18-13-11(16)7-17-14(15)19-13/h6-8,10H,2-5H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyRHZPDUPFTLHFAN-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.27
Rot. Bonds4

About 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-ethylcyclohexylidene]acetic acid

2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-ethylcyclohexylidene]acetic acid (PubChem CID 126662170) has the molecular formula C14H17ClFN3O2 and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-ethylcyclohexylidene]acetic acid.

Molecular Properties

Compound Name2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-ethylcyclohexylidene]acetic acid
PubChem CID126662170
Molecular FormulaC14H17ClFN3O2
Molecular Weight313.76 g/mol
Exact Mass313.10
IUPAC Name2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-ethylcyclohexylidene]acetic acid
SMILESCCC1CCC(Nc2nc(Cl)ncc2F)CC1=CC(=O)O
InChIInChI=1S/C14H17ClFN3O2/c1-2-8-3-4-10(5-9(8)6-12(20)21)18-13-11(16)7-17-14(15)19-13/h6-8,10H,2-5H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyRHZPDUPFTLHFAN-UHFFFAOYSA-N
XLogP3.27
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-ethylcyclohexylidene]acetic acid?
The IUPAC name of 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-ethylcyclohexylidene]acetic acid (CID 126662170) is 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-ethylcyclohexylidene]acetic acid.
What is the SMILES notation for 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-ethylcyclohexylidene]acetic acid?
The canonical SMILES for 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-ethylcyclohexylidene]acetic acid is CCC1CCC(Nc2nc(Cl)ncc2F)CC1=CC(=O)O.
What is the InChIKey of 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-ethylcyclohexylidene]acetic acid?
The InChIKey is RHZPDUPFTLHFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O2/c1-2-8-3-4-10(5-9(8)6-12(20)21)18-13-11(16)7-17-14(15)19-13/h6-8,10H,2-5H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-ethylcyclohexylidene]acetic acid?
2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-ethylcyclohexylidene]acetic acid has a molecular weight of 313.76 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-ethylcyclohexylidene]acetic acid is sourced from PubChem (CID 126662170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).