5-chloro-N-ethyl-4-(3-methylbut-3-enoxy)pyrimidin-2-amine

C11H16ClN3O — CID 114471144

IUPAC5-chloro-N-ethyl-4-(3-methylbut-3-enoxy)pyrimidin-2-amine
SMILESC=C(C)CCOc1nc(NCC)ncc1Cl
InChIInChI=1S/C11H16ClN3O/c1-4-13-11-14-7-9(12)10(15-11)16-6-5-8(2)3/h7H,2,4-6H2,1,3H3,(H,13,14,15)
InChIKeyWHOXNUMMCJIGEP-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.91
Rot. Bonds6

About 5-chloro-N-ethyl-4-(3-methylbut-3-enoxy)pyrimidin-2-amine

5-chloro-N-ethyl-4-(3-methylbut-3-enoxy)pyrimidin-2-amine (PubChem CID 114471144) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is 5-chloro-N-ethyl-4-(3-methylbut-3-enoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-ethyl-4-(3-methylbut-3-enoxy)pyrimidin-2-amine
PubChem CID114471144
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC Name5-chloro-N-ethyl-4-(3-methylbut-3-enoxy)pyrimidin-2-amine
SMILESC=C(C)CCOc1nc(NCC)ncc1Cl
InChIInChI=1S/C11H16ClN3O/c1-4-13-11-14-7-9(12)10(15-11)16-6-5-8(2)3/h7H,2,4-6H2,1,3H3,(H,13,14,15)
InChIKeyWHOXNUMMCJIGEP-UHFFFAOYSA-N
XLogP2.91
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethyl-4-(3-methylbut-3-enoxy)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-ethyl-4-(3-methylbut-3-enoxy)pyrimidin-2-amine (CID 114471144) is 5-chloro-N-ethyl-4-(3-methylbut-3-enoxy)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-ethyl-4-(3-methylbut-3-enoxy)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-ethyl-4-(3-methylbut-3-enoxy)pyrimidin-2-amine is C=C(C)CCOc1nc(NCC)ncc1Cl.
What is the InChIKey of 5-chloro-N-ethyl-4-(3-methylbut-3-enoxy)pyrimidin-2-amine?
The InChIKey is WHOXNUMMCJIGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O/c1-4-13-11-14-7-9(12)10(15-11)16-6-5-8(2)3/h7H,2,4-6H2,1,3H3,(H,13,14,15).
What are the key properties of 5-chloro-N-ethyl-4-(3-methylbut-3-enoxy)pyrimidin-2-amine?
5-chloro-N-ethyl-4-(3-methylbut-3-enoxy)pyrimidin-2-amine has a molecular weight of 241.72 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethyl-4-(3-methylbut-3-enoxy)pyrimidin-2-amine is sourced from PubChem (CID 114471144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).