N-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine

C12H21ClN4 — CID 80953327

IUPACN-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCC(C)c1nc(Cl)cc(NCCCN(C)C)n1
InChIInChI=1S/C12H21ClN4/c1-9(2)12-15-10(13)8-11(16-12)14-6-5-7-17(3)4/h8-9H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyCYJTUCBRBUBUDM-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.62
Rot. Bonds6

About N-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine

N-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 80953327) has the molecular formula C12H21ClN4 and a molecular weight of 256.78 g/mol. Its IUPAC name is N-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID80953327
Molecular FormulaC12H21ClN4
Molecular Weight256.78 g/mol
Exact Mass256.15
IUPAC NameN-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCC(C)c1nc(Cl)cc(NCCCN(C)C)n1
InChIInChI=1S/C12H21ClN4/c1-9(2)12-15-10(13)8-11(16-12)14-6-5-7-17(3)4/h8-9H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyCYJTUCBRBUBUDM-UHFFFAOYSA-N
XLogP2.62
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80967029
5-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]pentan-2-ol
CID 106137297
6-chloro-2-propan-2-yl-N-(4-propan-2-yloxybutyl)pyrimidin-4-amine
CID 114137332
N',N'-dimethyl-N-(2-propan-2-yl-6-propoxypyrimidin-4-yl)propane-1,3-diamine
CID 82454095
N-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 80953399
6-chloro-N-(3-cyclopentylpropyl)-2-propan-2-ylpyrimidin-4-amine
CID 106013954
N',N'-dimethyl-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)ethane-1,2-diamine
CID 43395227
6-chloro-N-(2-ethoxyethyl)-2-propan-2-ylpyrimidin-4-amine
CID 80954148
N-(6-hydrazinyl-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 80969220
2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-N,N-dimethylacetamide
CID 80954060
N-(6-ethoxy-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 82453924
6-chloro-2-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrimidin-4-amine
CID 80950784

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine (CID 80953327) is N-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine is CC(C)c1nc(Cl)cc(NCCCN(C)C)n1.
What is the InChIKey of N-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is CYJTUCBRBUBUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4/c1-9(2)12-15-10(13)8-11(16-12)14-6-5-7-17(3)4/h8-9H,5-7H2,1-4H3,(H,14,15,16).
What are the key properties of N-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 80953327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).