6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine

C16H19ClN4 — CID 112867720

IUPAC6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1cc(NCCc2cccc(Cl)c2)nc(C)n1
InChIInChI=1S/C16H19ClN4/c1-3-8-18-15-11-16(21-12(2)20-15)19-9-7-13-5-4-6-14(17)10-13/h3-6,10-11H,1,7-9H2,2H3,(H2,18,19,20,21)
InChIKeyOJAHWBGCOVECMM-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.69
Rot. Bonds7

About 6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine

6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine (PubChem CID 112867720) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine
PubChem CID112867720
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1cc(NCCc2cccc(Cl)c2)nc(C)n1
InChIInChI=1S/C16H19ClN4/c1-3-8-18-15-11-16(21-12(2)20-15)19-9-7-13-5-4-6-14(17)10-13/h3-6,10-11H,1,7-9H2,2H3,(H2,18,19,20,21)
InChIKeyOJAHWBGCOVECMM-UHFFFAOYSA-N
XLogP3.69
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112876724
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112873047
2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194883
6-[2-(3-chlorophenyl)ethylamino]-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360655
4-N-(2,3-dichlorophenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867819
4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112875777
[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363675
4-N-benzyl-6-N-[2-(4-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112871519
2-N-tert-butyl-4-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112924756
N-[2-(3-chlorophenyl)ethyl]-4,6-dimethylpyrimidin-2-amine
CID 78845412
6-[2-(3-chlorophenyl)ethylamino]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 112847653
6-[2-(3-chlorophenyl)ethylamino]-N-(3-methoxypropyl)-2-methylpyrimidine-4-carboxamide
CID 109365227

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine (CID 112867720) is 6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine is C=CCNc1cc(NCCc2cccc(Cl)c2)nc(C)n1.
What is the InChIKey of 6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine?
The InChIKey is OJAHWBGCOVECMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-3-8-18-15-11-16(21-12(2)20-15)19-9-7-13-5-4-6-14(17)10-13/h3-6,10-11H,1,7-9H2,2H3,(H2,18,19,20,21).
What are the key properties of 6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine?
6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine has a molecular weight of 302.81 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine is sourced from PubChem (CID 112867720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).