N-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine

C12H20ClN3O2 — CID 113293065

IUPACN-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine
SMILESCCCCN(CCCl)c1nc(OC)cc(OC)n1
InChIInChI=1S/C12H20ClN3O2/c1-4-5-7-16(8-6-13)12-14-10(17-2)9-11(15-12)18-3/h9H,4-8H2,1-3H3
InChIKeyILKZXFQMNMNTRO-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.34
Rot. Bonds8

About N-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine

N-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine (PubChem CID 113293065) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine
PubChem CID113293065
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC NameN-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine
SMILESCCCCN(CCCl)c1nc(OC)cc(OC)n1
InChIInChI=1S/C12H20ClN3O2/c1-4-5-7-16(8-6-13)12-14-10(17-2)9-11(15-12)18-3/h9H,4-8H2,1-3H3
InChIKeyILKZXFQMNMNTRO-UHFFFAOYSA-N
XLogP2.34
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-ethyl-4,6-dimethoxypyrimidin-2-amine
CID 115355694
N-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine
CID 112639176
N,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine
CID 54226938
N'-(4,6-dimethoxypyrimidin-2-yl)-N-methyl-N'-propylethane-1,2-diamine
CID 115355574
N-butyl-N-ethyl-4-methoxypyrimidin-2-amine
CID 78818754
N-(2-bromoethyl)-N-butyl-4-methoxypyrimidin-2-amine
CID 80668756
5-bromo-N-butyl-N-(2-chloroethyl)pyrimidin-2-amine
CID 63873646
N-[2-(2-chloroethoxy)ethyl]-4,6-dimethoxy-N-methylpyrimidin-2-amine
CID 114242641
N-(2-chloroethyl)-N-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine
CID 63984550
2-[(4,6-dimethoxypyrimidin-2-yl)-ethylamino]acetic acid
CID 115354708
N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine
CID 112639203
methyl 3-[(4,6-dimethoxypyrimidin-2-yl)-ethylamino]propanoate
CID 113293035

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine?
The IUPAC name of N-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine (CID 113293065) is N-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine is CCCCN(CCCl)c1nc(OC)cc(OC)n1.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine?
The InChIKey is ILKZXFQMNMNTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2/c1-4-5-7-16(8-6-13)12-14-10(17-2)9-11(15-12)18-3/h9H,4-8H2,1-3H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine?
N-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine has a molecular weight of 273.76 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-4,6-dimethoxypyrimidin-2-amine is sourced from PubChem (CID 113293065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).