2-chloro-5-[(Z)-2-ethoxyethenyl]-N-pentan-3-ylpyrimidin-4-amine

C13H20ClN3O — CID 58015730

IUPAC2-chloro-5-[(Z)-2-ethoxyethenyl]-N-pentan-3-ylpyrimidin-4-amine
SMILESCCO/C=C\c1cnc(Cl)nc1NC(CC)CC
InChIInChI=1S/C13H20ClN3O/c1-4-11(5-2)16-12-10(7-8-18-6-3)9-15-13(14)17-12/h7-9,11H,4-6H2,1-3H3,(H,15,16,17)/b8-7-
InChIKeyLTDXESLNHKOSKH-FPLPWBNLSA-N
MW269.78 g/mol
LogP3.74
Rot. Bonds7

About 2-chloro-5-[(Z)-2-ethoxyethenyl]-N-pentan-3-ylpyrimidin-4-amine

2-chloro-5-[(Z)-2-ethoxyethenyl]-N-pentan-3-ylpyrimidin-4-amine (PubChem CID 58015730) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-chloro-5-[(Z)-2-ethoxyethenyl]-N-pentan-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-[(Z)-2-ethoxyethenyl]-N-pentan-3-ylpyrimidin-4-amine
PubChem CID58015730
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name2-chloro-5-[(Z)-2-ethoxyethenyl]-N-pentan-3-ylpyrimidin-4-amine
SMILESCCO/C=C\c1cnc(Cl)nc1NC(CC)CC
InChIInChI=1S/C13H20ClN3O/c1-4-11(5-2)16-12-10(7-8-18-6-3)9-15-13(14)17-12/h7-9,11H,4-6H2,1-3H3,(H,15,16,17)/b8-7-
InChIKeyLTDXESLNHKOSKH-FPLPWBNLSA-N
XLogP3.74
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(Z)-2-ethoxyethenyl]-N-pentan-3-ylpyrimidin-4-amine?
The IUPAC name of 2-chloro-5-[(Z)-2-ethoxyethenyl]-N-pentan-3-ylpyrimidin-4-amine (CID 58015730) is 2-chloro-5-[(Z)-2-ethoxyethenyl]-N-pentan-3-ylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-[(Z)-2-ethoxyethenyl]-N-pentan-3-ylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-[(Z)-2-ethoxyethenyl]-N-pentan-3-ylpyrimidin-4-amine is CCO/C=C\c1cnc(Cl)nc1NC(CC)CC.
What is the InChIKey of 2-chloro-5-[(Z)-2-ethoxyethenyl]-N-pentan-3-ylpyrimidin-4-amine?
The InChIKey is LTDXESLNHKOSKH-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-4-11(5-2)16-12-10(7-8-18-6-3)9-15-13(14)17-12/h7-9,11H,4-6H2,1-3H3,(H,15,16,17)/b8-7-.
What are the key properties of 2-chloro-5-[(Z)-2-ethoxyethenyl]-N-pentan-3-ylpyrimidin-4-amine?
2-chloro-5-[(Z)-2-ethoxyethenyl]-N-pentan-3-ylpyrimidin-4-amine has a molecular weight of 269.78 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(Z)-2-ethoxyethenyl]-N-pentan-3-ylpyrimidin-4-amine is sourced from PubChem (CID 58015730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).