5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-thiophen-2-ylethyl)pyrimidine-2,4-diamine

C16H17BrN6S — CID 59757919

IUPAC5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-thiophen-2-ylethyl)pyrimidine-2,4-diamine
SMILESBrc1cnc(NCCc2cccs2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C16H17BrN6S/c17-12-9-19-16(18-6-5-11-2-1-7-24-11)21-15(12)20-14-8-13(22-23-14)10-3-4-10/h1-2,7-10H,3-6H2,(H3,18,19,20,21,22,23)
InChIKeyOAHUGTGETYNDIK-UHFFFAOYSA-N
MW405.33 g/mol
LogP4.30
Rot. Bonds7

About 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-thiophen-2-ylethyl)pyrimidine-2,4-diamine

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-thiophen-2-ylethyl)pyrimidine-2,4-diamine (PubChem CID 59757919) has the molecular formula C16H17BrN6S and a molecular weight of 405.33 g/mol. Its IUPAC name is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-thiophen-2-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-thiophen-2-ylethyl)pyrimidine-2,4-diamine
PubChem CID59757919
Molecular FormulaC16H17BrN6S
Molecular Weight405.33 g/mol
Exact Mass404.04
IUPAC Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-thiophen-2-ylethyl)pyrimidine-2,4-diamine
SMILESBrc1cnc(NCCc2cccs2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C16H17BrN6S/c17-12-9-19-16(18-6-5-11-2-1-7-24-11)21-15(12)20-14-8-13(22-23-14)10-3-4-10/h1-2,7-10H,3-6H2,(H3,18,19,20,21,22,23)
InChIKeyOAHUGTGETYNDIK-UHFFFAOYSA-N
XLogP4.30
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-thiophen-2-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-thiophen-2-ylethyl)pyrimidine-2,4-diamine (CID 59757919) is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-thiophen-2-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-thiophen-2-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-thiophen-2-ylethyl)pyrimidine-2,4-diamine is Brc1cnc(NCCc2cccs2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-thiophen-2-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is OAHUGTGETYNDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6S/c17-12-9-19-16(18-6-5-11-2-1-7-24-11)21-15(12)20-14-8-13(22-23-14)10-3-4-10/h1-2,7-10H,3-6H2,(H3,18,19,20,21,22,23).
What are the key properties of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-thiophen-2-ylethyl)pyrimidine-2,4-diamine?
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-thiophen-2-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 405.33 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-thiophen-2-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59757919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).