N-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine

C16H21ClN4 — CID 80938806

IUPACN-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
SMILESCCc1nc(Cl)cc(NCCCN(C)c2ccccc2)n1
InChIInChI=1S/C16H21ClN4/c1-3-15-19-14(17)12-16(20-15)18-10-7-11-21(2)13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,18,19,20)
InChIKeyCTIVWAWHXZQDJB-UHFFFAOYSA-N
MW304.83 g/mol
LogP3.63
Rot. Bonds7

About N-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine

N-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine (PubChem CID 80938806) has the molecular formula C16H21ClN4 and a molecular weight of 304.83 g/mol. Its IUPAC name is N-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
PubChem CID80938806
Molecular FormulaC16H21ClN4
Molecular Weight304.83 g/mol
Exact Mass304.15
IUPAC NameN-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
SMILESCCc1nc(Cl)cc(NCCCN(C)c2ccccc2)n1
InChIInChI=1S/C16H21ClN4/c1-3-15-19-14(17)12-16(20-15)18-10-7-11-21(2)13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,18,19,20)
InChIKeyCTIVWAWHXZQDJB-UHFFFAOYSA-N
XLogP3.63
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.83
LogP ≤ 53.63
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

2-chloro-6-[3-(N-methylanilino)propylamino]pyridine-4-carbonitrile
CID 83077592
N-(6-chloropyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 60726185
4-[(6-chloro-2-ethylpyrimidin-4-yl)amino]butan-1-ol
CID 106842944
N-benzyl-6-chloro-2-ethylpyrimidin-4-amine
CID 80935618
N-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 80936890
6-N-ethyl-4-N-[3-(N-methylanilino)propyl]pyrimidine-4,6-diamine
CID 80771230
N-(6-ethoxypyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 66327351
4-[(6-chloro-2-ethylpyrimidin-4-yl)amino]butanamide
CID 80936075
6-N-methyl-2-N-[3-(N-methylanilino)propyl]pyrazine-2,6-diamine
CID 80784811
6-chloro-2-ethyl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine
CID 80943258
6-chloro-2-ethyl-N-[2-(2-fluorophenyl)ethyl]pyrimidin-4-amine
CID 80936245
N'-methyl-N-(6-methylpyrimidin-4-yl)-N'-phenylpropane-1,3-diamine
CID 61226497

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine?
The IUPAC name of N-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine (CID 80938806) is N-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine.
What is the SMILES notation for N-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine?
The canonical SMILES for N-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine is CCc1nc(Cl)cc(NCCCN(C)c2ccccc2)n1.
What is the InChIKey of N-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine?
The InChIKey is CTIVWAWHXZQDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-3-15-19-14(17)12-16(20-15)18-10-7-11-21(2)13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,18,19,20).
What are the key properties of N-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine?
N-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine has a molecular weight of 304.83 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-phenylpropane-1,3-diamine is sourced from PubChem (CID 80938806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).