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

C16H19ClN4 — CID 1214841

IUPAC5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1C=CC(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN4/c1-10-13(14(18)21-15(19)20-10)8-9-16(2,3)11-4-6-12(17)7-5-11/h4-9H,1-3H3,(H4,18,19,20,21)
InChIKeyXZNLCSHBZVMZOG-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.59
Rot. Bonds3

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

5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 1214841) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine
PubChem CID1214841
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1C=CC(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN4/c1-10-13(14(18)21-15(19)20-10)8-9-16(2,3)11-4-6-12(17)7-5-11/h4-9H,1-3H3,(H4,18,19,20,21)
InChIKeyXZNLCSHBZVMZOG-UHFFFAOYSA-N
XLogP3.59
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine (CID 1214841) is 5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine is Cc1nc(N)nc(N)c1C=CC(C)(C)c1ccc(Cl)cc1.
What is the InChIKey of 5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is XZNLCSHBZVMZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-10-13(14(18)21-15(19)20-10)8-9-16(2,3)11-4-6-12(17)7-5-11/h4-9H,1-3H3,(H4,18,19,20,21).
What are the key properties of 5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine?
5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 302.81 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 1214841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).