4-[4-benzyl-5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]-6-chloropyrimidin-2-amine

C18H21ClN6 — CID 164611792

IUPAC4-[4-benzyl-5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]-6-chloropyrimidin-2-amine
SMILESCN(C)Cc1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIInChI=1S/C18H21ClN6/c1-24(2)11-15-13(9-12-7-5-4-6-8-12)17(23-25(15)3)14-10-16(19)22-18(20)21-14/h4-8,10H,9,11H2,1-3H3,(H2,20,21,22)
InChIKeySBVQMOQKLDFCOU-UHFFFAOYSA-N
MW356.86 g/mol
LogP2.77
Rot. Bonds5

About 4-[4-benzyl-5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]-6-chloropyrimidin-2-amine

4-[4-benzyl-5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]-6-chloropyrimidin-2-amine (PubChem CID 164611792) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is 4-[4-benzyl-5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]-6-chloropyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-benzyl-5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]-6-chloropyrimidin-2-amine
PubChem CID164611792
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC Name4-[4-benzyl-5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]-6-chloropyrimidin-2-amine
SMILESCN(C)Cc1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIInChI=1S/C18H21ClN6/c1-24(2)11-15-13(9-12-7-5-4-6-8-12)17(23-25(15)3)14-10-16(19)22-18(20)21-14/h4-8,10H,9,11H2,1-3H3,(H2,20,21,22)
InChIKeySBVQMOQKLDFCOU-UHFFFAOYSA-N
XLogP2.77
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-benzyl-5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]-6-chloropyrimidin-2-amine?
The IUPAC name of 4-[4-benzyl-5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]-6-chloropyrimidin-2-amine (CID 164611792) is 4-[4-benzyl-5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]-6-chloropyrimidin-2-amine.
What is the SMILES notation for 4-[4-benzyl-5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]-6-chloropyrimidin-2-amine?
The canonical SMILES for 4-[4-benzyl-5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]-6-chloropyrimidin-2-amine is CN(C)Cc1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C.
What is the InChIKey of 4-[4-benzyl-5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]-6-chloropyrimidin-2-amine?
The InChIKey is SBVQMOQKLDFCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6/c1-24(2)11-15-13(9-12-7-5-4-6-8-12)17(23-25(15)3)14-10-16(19)22-18(20)21-14/h4-8,10H,9,11H2,1-3H3,(H2,20,21,22).
What are the key properties of 4-[4-benzyl-5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]-6-chloropyrimidin-2-amine?
4-[4-benzyl-5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]-6-chloropyrimidin-2-amine has a molecular weight of 356.86 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzyl-5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]-6-chloropyrimidin-2-amine is sourced from PubChem (CID 164611792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).