4-N-(cyclohexylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

C13H21FN4 — CID 80783558

IUPAC4-N-(cyclohexylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCC2CCCCC2)n1
InChIInChI=1S/C13H21FN4/c1-2-15-13-17-9-11(14)12(18-13)16-8-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H2,15,16,17,18)
InChIKeyHDPQDPVAAPGZOG-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.04
Rot. Bonds5

About 4-N-(cyclohexylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

4-N-(cyclohexylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (PubChem CID 80783558) has the molecular formula C13H21FN4 and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-N-(cyclohexylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(cyclohexylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
PubChem CID80783558
Molecular FormulaC13H21FN4
Molecular Weight252.34 g/mol
Exact Mass252.18
IUPAC Name4-N-(cyclohexylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCC2CCCCC2)n1
InChIInChI=1S/C13H21FN4/c1-2-15-13-17-9-11(14)12(18-13)16-8-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H2,15,16,17,18)
InChIKeyHDPQDPVAAPGZOG-UHFFFAOYSA-N
XLogP3.04
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclohexylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(cyclohexylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (CID 80783558) is 4-N-(cyclohexylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(cyclohexylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(cyclohexylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is CCNc1ncc(F)c(NCC2CCCCC2)n1.
What is the InChIKey of 4-N-(cyclohexylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The InChIKey is HDPQDPVAAPGZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4/c1-2-15-13-17-9-11(14)12(18-13)16-8-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-N-(cyclohexylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
4-N-(cyclohexylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine has a molecular weight of 252.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclohexylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 80783558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).