6-chloro-5-[2-[[3-fluoro-1-(4-methoxyphenyl)propyl]amino]ethoxy]pyrimidin-4-amine

C16H20ClFN4O2 — CID 121352854

IUPAC6-chloro-5-[2-[[3-fluoro-1-(4-methoxyphenyl)propyl]amino]ethoxy]pyrimidin-4-amine
SMILESCOc1ccc(C(CCF)NCCOc2c(N)ncnc2Cl)cc1
InChIInChI=1S/C16H20ClFN4O2/c1-23-12-4-2-11(3-5-12)13(6-7-18)20-8-9-24-14-15(17)21-10-22-16(14)19/h2-5,10,13,20H,6-9H2,1H3,(H2,19,21,22)
InChIKeyLBWFFRZCTARNEF-UHFFFAOYSA-N
MW354.81 g/mol
LogP2.79
Rot. Bonds9

About 6-chloro-5-[2-[[3-fluoro-1-(4-methoxyphenyl)propyl]amino]ethoxy]pyrimidin-4-amine

6-chloro-5-[2-[[3-fluoro-1-(4-methoxyphenyl)propyl]amino]ethoxy]pyrimidin-4-amine (PubChem CID 121352854) has the molecular formula C16H20ClFN4O2 and a molecular weight of 354.81 g/mol. Its IUPAC name is 6-chloro-5-[2-[[3-fluoro-1-(4-methoxyphenyl)propyl]amino]ethoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-[2-[[3-fluoro-1-(4-methoxyphenyl)propyl]amino]ethoxy]pyrimidin-4-amine
PubChem CID121352854
Molecular FormulaC16H20ClFN4O2
Molecular Weight354.81 g/mol
Exact Mass354.13
IUPAC Name6-chloro-5-[2-[[3-fluoro-1-(4-methoxyphenyl)propyl]amino]ethoxy]pyrimidin-4-amine
SMILESCOc1ccc(C(CCF)NCCOc2c(N)ncnc2Cl)cc1
InChIInChI=1S/C16H20ClFN4O2/c1-23-12-4-2-11(3-5-12)13(6-7-18)20-8-9-24-14-15(17)21-10-22-16(14)19/h2-5,10,13,20H,6-9H2,1H3,(H2,19,21,22)
InChIKeyLBWFFRZCTARNEF-UHFFFAOYSA-N
XLogP2.79
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 52.79
H-Bond Donors ≤ 52
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 6-chloro-5-[2-[[3-fluoro-1-(4-methoxyphenyl)propyl]amino]ethoxy]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-[2-[[3-fluoro-1-(4-methoxyphenyl)propyl]amino]ethoxy]pyrimidin-4-amine (CID 121352854) is 6-chloro-5-[2-[[3-fluoro-1-(4-methoxyphenyl)propyl]amino]ethoxy]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-[2-[[3-fluoro-1-(4-methoxyphenyl)propyl]amino]ethoxy]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-[2-[[3-fluoro-1-(4-methoxyphenyl)propyl]amino]ethoxy]pyrimidin-4-amine is COc1ccc(C(CCF)NCCOc2c(N)ncnc2Cl)cc1.
What is the InChIKey of 6-chloro-5-[2-[[3-fluoro-1-(4-methoxyphenyl)propyl]amino]ethoxy]pyrimidin-4-amine?
The InChIKey is LBWFFRZCTARNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O2/c1-23-12-4-2-11(3-5-12)13(6-7-18)20-8-9-24-14-15(17)21-10-22-16(14)19/h2-5,10,13,20H,6-9H2,1H3,(H2,19,21,22).
What are the key properties of 6-chloro-5-[2-[[3-fluoro-1-(4-methoxyphenyl)propyl]amino]ethoxy]pyrimidin-4-amine?
6-chloro-5-[2-[[3-fluoro-1-(4-methoxyphenyl)propyl]amino]ethoxy]pyrimidin-4-amine has a molecular weight of 354.81 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[2-[[3-fluoro-1-(4-methoxyphenyl)propyl]amino]ethoxy]pyrimidin-4-amine is sourced from PubChem (CID 121352854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).