5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine

C11H14BrN5O — CID 71996298

IUPAC5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine
SMILESCOCCCn1ccc(Nc2ncc(Br)cn2)n1
InChIInChI=1S/C11H14BrN5O/c1-18-6-2-4-17-5-3-10(16-17)15-11-13-7-9(12)8-14-11/h3,5,7-8H,2,4,6H2,1H3,(H,13,14,15,16)
InChIKeyBRMRSFQWBRPDPB-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.22
Rot. Bonds6

About 5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine

5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 71996298) has the molecular formula C11H14BrN5O and a molecular weight of 312.17 g/mol. Its IUPAC name is 5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine
PubChem CID71996298
Molecular FormulaC11H14BrN5O
Molecular Weight312.17 g/mol
Exact Mass311.04
IUPAC Name5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine
SMILESCOCCCn1ccc(Nc2ncc(Br)cn2)n1
InChIInChI=1S/C11H14BrN5O/c1-18-6-2-4-17-5-3-10(16-17)15-11-13-7-9(12)8-14-11/h3,5,7-8H,2,4,6H2,1H3,(H,13,14,15,16)
InChIKeyBRMRSFQWBRPDPB-UHFFFAOYSA-N
XLogP2.22
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine (CID 71996298) is 5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine is COCCCn1ccc(Nc2ncc(Br)cn2)n1.
What is the InChIKey of 5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is BRMRSFQWBRPDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O/c1-18-6-2-4-17-5-3-10(16-17)15-11-13-7-9(12)8-14-11/h3,5,7-8H,2,4,6H2,1H3,(H,13,14,15,16).
What are the key properties of 5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine?
5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 312.17 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(3-methoxypropyl)pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 71996298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).