N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-propoxypyrimidin-4-amine

C12H19Cl2N3O — CID 107867278

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-6-propoxypyrimidin-4-amine
SMILESCCCOc1cc(NC(CC)(CCl)CCl)ncn1
InChIInChI=1S/C12H19Cl2N3O/c1-3-5-18-11-6-10(15-9-16-11)17-12(4-2,7-13)8-14/h6,9H,3-5,7-8H2,1-2H3,(H,15,16,17)
InChIKeyRBJCTCQQHNKWQB-UHFFFAOYSA-N
MW292.21 g/mol
LogP3.30
Rot. Bonds8

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-propoxypyrimidin-4-amine

N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-propoxypyrimidin-4-amine (PubChem CID 107867278) has the molecular formula C12H19Cl2N3O and a molecular weight of 292.21 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-propoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-6-propoxypyrimidin-4-amine
PubChem CID107867278
Molecular FormulaC12H19Cl2N3O
Molecular Weight292.21 g/mol
Exact Mass291.09
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-6-propoxypyrimidin-4-amine
SMILESCCCOc1cc(NC(CC)(CCl)CCl)ncn1
InChIInChI=1S/C12H19Cl2N3O/c1-3-5-18-11-6-10(15-9-16-11)17-12(4-2,7-13)8-14/h6,9H,3-5,7-8H2,1-2H3,(H,15,16,17)
InChIKeyRBJCTCQQHNKWQB-UHFFFAOYSA-N
XLogP3.30
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 53.30
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

2-[(6-ethoxypyrimidin-4-yl)amino]-2-ethylbutan-1-ol
CID 66328418
6-propoxy-N-(2,2,3,3-tetramethylcyclopropyl)pyrimidin-4-amine
CID 79363085
N-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine
CID 106300113
N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine
CID 66332407
N-(4-chlorocyclohexyl)-6-propoxypyrimidin-4-amine
CID 66331387
N-[(2-chlorocyclopentyl)methyl]-6-propoxypyrimidin-4-amine
CID 66333015
N-(3,5-dimethylcyclohexyl)-6-propoxypyrimidin-4-amine
CID 66330206
3-methyl-1-N-(6-propoxypyrimidin-4-yl)butane-1,2-diamine
CID 66331778
N-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrimidin-4-amine
CID 66332609
N-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine
CID 66331181
3-[(6-propoxypyrimidin-4-yl)oxymethyl]pentan-3-amine
CID 66333203
6-heptoxy-N-methylpyrimidin-4-amine
CID 80861487

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-propoxypyrimidin-4-amine?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-propoxypyrimidin-4-amine (CID 107867278) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-propoxypyrimidin-4-amine.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-propoxypyrimidin-4-amine?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-propoxypyrimidin-4-amine is CCCOc1cc(NC(CC)(CCl)CCl)ncn1.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-propoxypyrimidin-4-amine?
The InChIKey is RBJCTCQQHNKWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl2N3O/c1-3-5-18-11-6-10(15-9-16-11)17-12(4-2,7-13)8-14/h6,9H,3-5,7-8H2,1-2H3,(H,15,16,17).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-propoxypyrimidin-4-amine?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-propoxypyrimidin-4-amine has a molecular weight of 292.21 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-propoxypyrimidin-4-amine is sourced from PubChem (CID 107867278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).