N-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine

C12H20ClN3O — CID 112635800

IUPACN-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
SMILESCc1cc(OC(C)C)nc(NC(C)CCCl)n1
InChIInChI=1S/C12H20ClN3O/c1-8(2)17-11-7-10(4)15-12(16-11)14-9(3)5-6-13/h7-9H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyYITNPVPJMBKCGO-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.00
Rot. Bonds6

About N-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine

N-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine (PubChem CID 112635800) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
PubChem CID112635800
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC NameN-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
SMILESCc1cc(OC(C)C)nc(NC(C)CCCl)n1
InChIInChI=1S/C12H20ClN3O/c1-8(2)17-11-7-10(4)15-12(16-11)14-9(3)5-6-13/h7-9H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyYITNPVPJMBKCGO-UHFFFAOYSA-N
XLogP3.00
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.00
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-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 112635672
4-methyl-N-pent-4-en-2-yl-6-propan-2-yloxypyrimidin-2-amine
CID 113466642
1-N,1-N-diethyl-2-N-(4-methyl-6-propan-2-yloxypyrimidin-2-yl)propane-1,2-diamine
CID 115974900
4-methyl-N-(3-methylbutan-2-yl)-6-propan-2-yloxypyrimidin-2-amine
CID 112636615
N-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine
CID 83186652
4-methyl-N-(1-phenylpropan-2-yl)-6-propan-2-yloxypyrimidin-2-amine
CID 115975028
N-[3-(chloromethyl)pentan-3-yl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 112635636
3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]pentan-1-ol
CID 113495849
2-(hydroxymethyl)-2-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]propane-1,3-diol
CID 107851350
4-methyl-2-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]pentan-1-ol
CID 112637072
N-(2-methoxypropyl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 102698965
4-methyl-N-(2-methylsulfanylethyl)-6-propan-2-yloxypyrimidin-2-amine
CID 112637747

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine?
The IUPAC name of N-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine (CID 112635800) is N-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine?
The canonical SMILES for N-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine is Cc1cc(OC(C)C)nc(NC(C)CCCl)n1.
What is the InChIKey of N-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine?
The InChIKey is YITNPVPJMBKCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-8(2)17-11-7-10(4)15-12(16-11)14-9(3)5-6-13/h7-9H,5-6H2,1-4H3,(H,14,15,16).
What are the key properties of N-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine?
N-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine has a molecular weight of 257.76 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine is sourced from PubChem (CID 112635800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).