N-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine

C10H16ClN3O2 — CID 83186652

IUPACN-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1cc(OC)nc(NC(C)CCCl)n1
InChIInChI=1S/C10H16ClN3O2/c1-7(4-5-11)12-10-13-8(15-2)6-9(14-10)16-3/h6-7H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyQJOGQSRZKZTGCX-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.92
Rot. Bonds6

About N-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine

N-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine (PubChem CID 83186652) has the molecular formula C10H16ClN3O2 and a molecular weight of 245.71 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine
PubChem CID83186652
Molecular FormulaC10H16ClN3O2
Molecular Weight245.71 g/mol
Exact Mass245.09
IUPAC NameN-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1cc(OC)nc(NC(C)CCCl)n1
InChIInChI=1S/C10H16ClN3O2/c1-7(4-5-11)12-10-13-8(15-2)6-9(14-10)16-3/h6-7H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyQJOGQSRZKZTGCX-UHFFFAOYSA-N
XLogP1.92
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 112635800
4-N-(4,6-dimethoxypyrimidin-2-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 115354932
4,6-dimethoxy-N-(1-phenylpropan-2-yl)pyrimidin-2-amine
CID 115355116
4-methoxy-6-methyl-N-(4-methylsulfinylbutan-2-yl)pyrimidin-2-amine
CID 115669300
N-[1-(4-fluorophenyl)propan-2-yl]-4,6-dimethoxypyrimidin-2-amine
CID 115355112
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutan-1-ol
CID 113292972
4,6-dimethoxy-N-(4-methyl-4-phenylpentan-2-yl)pyrimidin-2-amine
CID 134709520
4-methoxy-6-methyl-N-(1-piperidin-1-ylpropan-2-yl)pyrimidin-2-amine
CID 112691746
4-methoxy-N-(4-methoxybutan-2-yl)pyrimidin-2-amine
CID 112688333
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid
CID 122049707
3-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)butane-1,3-diamine
CID 83178530
N-(4-chlorobutan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine
CID 114787920

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine?
The IUPAC name of N-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine (CID 83186652) is N-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine?
The canonical SMILES for N-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine is COc1cc(OC)nc(NC(C)CCCl)n1.
What is the InChIKey of N-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine?
The InChIKey is QJOGQSRZKZTGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2/c1-7(4-5-11)12-10-13-8(15-2)6-9(14-10)16-3/h6-7H,4-5H2,1-3H3,(H,12,13,14).
What are the key properties of N-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine?
N-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine has a molecular weight of 245.71 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-4,6-dimethoxypyrimidin-2-amine is sourced from PubChem (CID 83186652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).