2-N-[5-(chloromethyl)pyrimidin-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

C12H21ClN4 — CID 103189857

IUPAC2-N-[5-(chloromethyl)pyrimidin-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1ncc(CCl)cn1)C(C)CN(C)C
InChIInChI=1S/C12H21ClN4/c1-5-17(10(2)9-16(3)4)12-14-7-11(6-13)8-15-12/h7-8,10H,5-6,9H2,1-4H3
InChIKeyJHAFSLNRBZVEPS-UHFFFAOYSA-N
MW256.78 g/mol
LogP1.99
Rot. Bonds6

About 2-N-[5-(chloromethyl)pyrimidin-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

2-N-[5-(chloromethyl)pyrimidin-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 103189857) has the molecular formula C12H21ClN4 and a molecular weight of 256.78 g/mol. Its IUPAC name is 2-N-[5-(chloromethyl)pyrimidin-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[5-(chloromethyl)pyrimidin-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID103189857
Molecular FormulaC12H21ClN4
Molecular Weight256.78 g/mol
Exact Mass256.15
IUPAC Name2-N-[5-(chloromethyl)pyrimidin-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1ncc(CCl)cn1)C(C)CN(C)C
InChIInChI=1S/C12H21ClN4/c1-5-17(10(2)9-16(3)4)12-14-7-11(6-13)8-15-12/h7-8,10H,5-6,9H2,1-4H3
InChIKeyJHAFSLNRBZVEPS-UHFFFAOYSA-N
XLogP1.99
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2,2-dimethylpropyl)-4-N,5-dimethylpyrimidine-2,4-diamine
CID 80818780
2-Chloro-5-methylpyrimidine
CID 581719
5-Methyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25130908
Pyrimidine, 2-chloro-4-(dimethylamino)-5-methyl-
CID 214763
4-Chloro-5-methylpyrimidine
CID 13126905
2-(Chloromethyl)-5-methylpyrimidine
CID 14686698
5-(Chloromethyl)-2-methoxypyrimidine
CID 21698173
2-(Chloromethyl)-5-methylpyrimidine hydrochloride
CID 57345872
5-(Chloromethyl)pyrimidine hydrochloride
CID 57415795
Pyrimidine, 5-(chloromethyl)-2-cyclopropyl-
CID 62758086
5-(Chloromethyl)-2-methylpyrimidine hydrochloride
CID 73554527
5-methyl-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
CID 72859157

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(chloromethyl)pyrimidin-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[5-(chloromethyl)pyrimidin-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (CID 103189857) is 2-N-[5-(chloromethyl)pyrimidin-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[5-(chloromethyl)pyrimidin-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[5-(chloromethyl)pyrimidin-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is CCN(c1ncc(CCl)cn1)C(C)CN(C)C.
What is the InChIKey of 2-N-[5-(chloromethyl)pyrimidin-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is JHAFSLNRBZVEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4/c1-5-17(10(2)9-16(3)4)12-14-7-11(6-13)8-15-12/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 2-N-[5-(chloromethyl)pyrimidin-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[5-(chloromethyl)pyrimidin-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 256.78 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-(chloromethyl)pyrimidin-2-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 103189857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).