5-[(E)-3-(2,4-dichlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine

C16H18Cl2N4 — CID 134123557

IUPAC5-[(E)-3-(2,4-dichlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1/C=C/C(C)(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N4/c1-9-11(14(19)22-15(20)21-9)6-7-16(2,3)12-5-4-10(17)8-13(12)18/h4-8H,1-3H3,(H4,19,20,21,22)/b7-6+
InChIKeyGSXNZOBJBALHFE-VOTSOKGWSA-N
MW337.25 g/mol
LogP4.25
Rot. Bonds3

About 5-[(E)-3-(2,4-dichlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine

5-[(E)-3-(2,4-dichlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 134123557) has the molecular formula C16H18Cl2N4 and a molecular weight of 337.25 g/mol. Its IUPAC name is 5-[(E)-3-(2,4-dichlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(E)-3-(2,4-dichlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine
PubChem CID134123557
Molecular FormulaC16H18Cl2N4
Molecular Weight337.25 g/mol
Exact Mass336.09
IUPAC Name5-[(E)-3-(2,4-dichlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1/C=C/C(C)(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N4/c1-9-11(14(19)22-15(20)21-9)6-7-16(2,3)12-5-4-10(17)8-13(12)18/h4-8H,1-3H3,(H4,19,20,21,22)/b7-6+
InChIKeyGSXNZOBJBALHFE-VOTSOKGWSA-N
XLogP4.25
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(2,4-dichlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[(E)-3-(2,4-dichlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine (CID 134123557) is 5-[(E)-3-(2,4-dichlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(E)-3-(2,4-dichlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[(E)-3-(2,4-dichlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine is Cc1nc(N)nc(N)c1/C=C/C(C)(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[(E)-3-(2,4-dichlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is GSXNZOBJBALHFE-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H18Cl2N4/c1-9-11(14(19)22-15(20)21-9)6-7-16(2,3)12-5-4-10(17)8-13(12)18/h4-8H,1-3H3,(H4,19,20,21,22)/b7-6+.
What are the key properties of 5-[(E)-3-(2,4-dichlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine?
5-[(E)-3-(2,4-dichlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 337.25 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(2,4-dichlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 134123557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).