5-bromo-2-N-[(2-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C17H16BrClN6 — CID 24949248

IUPAC5-bromo-2-N-[(2-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESClc1ccccc1CNc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C17H16BrClN6/c18-12-9-21-17(20-8-11-3-1-2-4-13(11)19)23-16(12)22-15-7-14(24-25-15)10-5-6-10/h1-4,7,9-10H,5-6,8H2,(H3,20,21,22,23,24,25)
InChIKeyPGFQSOQKZDCUIL-UHFFFAOYSA-N
MW419.71 g/mol
LogP4.85
Rot. Bonds6

About 5-bromo-2-N-[(2-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-bromo-2-N-[(2-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 24949248) has the molecular formula C17H16BrClN6 and a molecular weight of 419.71 g/mol. Its IUPAC name is 5-bromo-2-N-[(2-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[(2-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID24949248
Molecular FormulaC17H16BrClN6
Molecular Weight419.71 g/mol
Exact Mass418.03
IUPAC Name5-bromo-2-N-[(2-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESClc1ccccc1CNc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C17H16BrClN6/c18-12-9-21-17(20-8-11-3-1-2-4-13(11)19)23-16(12)22-15-7-14(24-25-15)10-5-6-10/h1-4,7,9-10H,5-6,8H2,(H3,20,21,22,23,24,25)
InChIKeyPGFQSOQKZDCUIL-UHFFFAOYSA-N
XLogP4.85
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.71
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[(2-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[(2-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 24949248) is 5-bromo-2-N-[(2-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[(2-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[(2-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Clc1ccccc1CNc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of 5-bromo-2-N-[(2-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is PGFQSOQKZDCUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN6/c18-12-9-21-17(20-8-11-3-1-2-4-13(11)19)23-16(12)22-15-7-14(24-25-15)10-5-6-10/h1-4,7,9-10H,5-6,8H2,(H3,20,21,22,23,24,25).
What are the key properties of 5-bromo-2-N-[(2-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-bromo-2-N-[(2-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 419.71 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[(2-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 24949248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).