(E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine

C17H29FN4 — CID 170077933

IUPAC(E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine
SMILES[H]/N=c1/c(CC)c(/C=C(\C)CCCNCCF)ncn1C(C)C
InChIInChI=1S/C17H29FN4/c1-5-15-16(21-12-22(13(2)3)17(15)19)11-14(4)7-6-9-20-10-8-18/h11-13,19-20H,5-10H2,1-4H3/b14-11+,19-17-
InChIKeyLMWMBFCDJAGFOG-XZYLENRPSA-N
MW308.45 g/mol
LogP3.25
Rot. Bonds9

About (E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine

(E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine (PubChem CID 170077933) has the molecular formula C17H29FN4 and a molecular weight of 308.45 g/mol. Its IUPAC name is (E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine.

Molecular Properties

Compound Name(E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine
PubChem CID170077933
Molecular FormulaC17H29FN4
Molecular Weight308.45 g/mol
Exact Mass308.24
IUPAC Name(E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine
SMILES[H]/N=c1/c(CC)c(/C=C(\C)CCCNCCF)ncn1C(C)C
InChIInChI=1S/C17H29FN4/c1-5-15-16(21-12-22(13(2)3)17(15)19)11-14(4)7-6-9-20-10-8-18/h11-13,19-20H,5-10H2,1-4H3/b14-11+,19-17-
InChIKeyLMWMBFCDJAGFOG-XZYLENRPSA-N
XLogP3.25
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine?
The IUPAC name of (E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine (CID 170077933) is (E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine.
What is the SMILES notation for (E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine?
The canonical SMILES for (E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine is [H]/N=c1/c(CC)c(/C=C(\C)CCCNCCF)ncn1C(C)C.
What is the InChIKey of (E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine?
The InChIKey is LMWMBFCDJAGFOG-XZYLENRPSA-N. The full InChI is InChI=1S/C17H29FN4/c1-5-15-16(21-12-22(13(2)3)17(15)19)11-14(4)7-6-9-20-10-8-18/h11-13,19-20H,5-10H2,1-4H3/b14-11+,19-17-.
What are the key properties of (E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine?
(E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine has a molecular weight of 308.45 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(5-ethyl-6-imino-1-propan-2-ylpyrimidin-4-yl)-N-(2-fluoroethyl)-4-methylpent-4-en-1-amine is sourced from PubChem (CID 170077933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).