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

C16H20BrN7O2 — CID 56973549

IUPAC5-bromo-4-N-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCOCCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1
InChIInChI=1S/C16H20BrN7O2/c1-10-6-12(26-24-10)8-18-16-19-9-13(17)15(21-16)20-14-7-11(22-23-14)4-3-5-25-2/h6-7,9H,3-5,8H2,1-2H3,(H3,18,19,20,21,22,23)
InChIKeyGRMVXENVVBTWDY-UHFFFAOYSA-N
MW422.29 g/mol
LogP3.19
Rot. Bonds9

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

5-bromo-4-N-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 56973549) has the molecular formula C16H20BrN7O2 and a molecular weight of 422.29 g/mol. Its IUPAC name is 5-bromo-4-N-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
PubChem CID56973549
Molecular FormulaC16H20BrN7O2
Molecular Weight422.29 g/mol
Exact Mass421.09
IUPAC Name5-bromo-4-N-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCOCCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1
InChIInChI=1S/C16H20BrN7O2/c1-10-6-12(26-24-10)8-18-16-19-9-13(17)15(21-16)20-14-7-11(22-23-14)4-3-5-25-2/h6-7,9H,3-5,8H2,1-2H3,(H3,18,19,20,21,22,23)
InChIKeyGRMVXENVVBTWDY-UHFFFAOYSA-N
XLogP3.19
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-4-N-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 56973549) is 5-bromo-4-N-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is COCCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1.
What is the InChIKey of 5-bromo-4-N-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is GRMVXENVVBTWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN7O2/c1-10-6-12(26-24-10)8-18-16-19-9-13(17)15(21-16)20-14-7-11(22-23-14)4-3-5-25-2/h6-7,9H,3-5,8H2,1-2H3,(H3,18,19,20,21,22,23).
What are the key properties of 5-bromo-4-N-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
5-bromo-4-N-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 422.29 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 56973549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).