N-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine

C11H16ClN3O — CID 112639324

IUPACN-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine
SMILESCCOc1ccnc(NCC2CC(Cl)C2)n1
InChIInChI=1S/C11H16ClN3O/c1-2-16-10-3-4-13-11(15-10)14-7-8-5-9(12)6-8/h3-4,8-9H,2,5-7H2,1H3,(H,13,14,15)
InChIKeyZAIYUPOKHXRHGI-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.30
Rot. Bonds5

About N-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine

N-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine (PubChem CID 112639324) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is N-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine
PubChem CID112639324
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC NameN-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine
SMILESCCOc1ccnc(NCC2CC(Cl)C2)n1
InChIInChI=1S/C11H16ClN3O/c1-2-16-10-3-4-13-11(15-10)14-7-8-5-9(12)6-8/h3-4,8-9H,2,5-7H2,1H3,(H,13,14,15)
InChIKeyZAIYUPOKHXRHGI-UHFFFAOYSA-N
XLogP2.30
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine
CID 112639518
N-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine
CID 112639325
4-ethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]pyrimidin-2-amine
CID 115974598
N-[(2-chlorocyclopentyl)methyl]-4-ethoxypyrimidin-2-amine
CID 112639314
N-(4-chlorocyclohexyl)-4-ethoxypyrimidin-2-amine
CID 112639257
N-cyclopropyl-4-ethoxypyrimidin-2-amine
CID 94830398
N-[(2-aminocyclopentyl)methyl]-4-ethoxypyrimidin-2-amine
CID 112639496
N-(2-cyclohexylethyl)-4-ethoxypyrimidin-2-amine
CID 112636877
N-(cyclopentylmethyl)-4-methoxypyrimidin-2-amine
CID 112684482
2-[(4-ethoxypyrimidin-2-yl)amino]acetic acid
CID 112635975
4-ethoxy-N-(3-ethylcyclohexyl)pyrimidin-2-amine
CID 112637934
5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid
CID 112636199

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine?
The IUPAC name of N-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine (CID 112639324) is N-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine.
What is the SMILES notation for N-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine?
The canonical SMILES for N-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine is CCOc1ccnc(NCC2CC(Cl)C2)n1.
What is the InChIKey of N-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine?
The InChIKey is ZAIYUPOKHXRHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O/c1-2-16-10-3-4-13-11(15-10)14-7-8-5-9(12)6-8/h3-4,8-9H,2,5-7H2,1H3,(H,13,14,15).
What are the key properties of N-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine?
N-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine has a molecular weight of 241.72 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine is sourced from PubChem (CID 112639324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).