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

C16H16BrN7 — CID 11501911

IUPAC2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESNc1cccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C16H16BrN7/c17-12-8-19-16(20-11-3-1-2-10(18)6-11)22-15(12)21-14-7-13(23-24-14)9-4-5-9/h1-3,6-9H,4-5,18H2,(H3,19,20,21,22,23,24)
InChIKeyLNMZHHWSSYEJRW-UHFFFAOYSA-N
MW386.26 g/mol
LogP3.91
Rot. Bonds5

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

2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 11501911) has the molecular formula C16H16BrN7 and a molecular weight of 386.26 g/mol. Its IUPAC name is 2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID11501911
Molecular FormulaC16H16BrN7
Molecular Weight386.26 g/mol
Exact Mass385.07
IUPAC Name2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESNc1cccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C16H16BrN7/c17-12-8-19-16(20-11-3-1-2-10(18)6-11)22-15(12)21-14-7-13(23-24-14)9-4-5-9/h1-3,6-9H,4-5,18H2,(H3,19,20,21,22,23,24)
InChIKeyLNMZHHWSSYEJRW-UHFFFAOYSA-N
XLogP3.91
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 11501911) is 2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Nc1cccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1.
What is the InChIKey of 2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is LNMZHHWSSYEJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN7/c17-12-8-19-16(20-11-3-1-2-10(18)6-11)22-15(12)21-14-7-13(23-24-14)9-4-5-9/h1-3,6-9H,4-5,18H2,(H3,19,20,21,22,23,24).
What are the key properties of 2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 386.26 g/mol, XLogP of 3.91, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11501911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).