5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid

C17H17BrN4O3 — CID 6481085

IUPAC5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(C#CCCC(=O)O)c1Br
InChIInChI=1S/C17H17BrN4O3/c1-25-13-8-10(7-12-9-21-17(20)22-16(12)19)6-11(15(13)18)4-2-3-5-14(23)24/h6,8-9H,3,5,7H2,1H3,(H,23,24)(H4,19,20,21,22)
InChIKeyDWQGRIVGUVJVRF-UHFFFAOYSA-N
MW405.25 g/mol
LogP2.22
Rot. Bonds5

About 5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid

5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid (PubChem CID 6481085) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is 5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid.

Molecular Properties

Compound Name5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid
PubChem CID6481085
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Name5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(C#CCCC(=O)O)c1Br
InChIInChI=1S/C17H17BrN4O3/c1-25-13-8-10(7-12-9-21-17(20)22-16(12)19)6-11(15(13)18)4-2-3-5-14(23)24/h6,8-9H,3,5,7H2,1H3,(H,23,24)(H4,19,20,21,22)
InChIKeyDWQGRIVGUVJVRF-UHFFFAOYSA-N
XLogP2.22
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid?
The IUPAC name of 5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid (CID 6481085) is 5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid.
What is the SMILES notation for 5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid?
The canonical SMILES for 5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid is COc1cc(Cc2cnc(N)nc2N)cc(C#CCCC(=O)O)c1Br.
What is the InChIKey of 5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid?
The InChIKey is DWQGRIVGUVJVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3/c1-25-13-8-10(7-12-9-21-17(20)22-16(12)19)6-11(15(13)18)4-2-3-5-14(23)24/h6,8-9H,3,5,7H2,1H3,(H,23,24)(H4,19,20,21,22).
What are the key properties of 5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid?
5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid has a molecular weight of 405.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid is sourced from PubChem (CID 6481085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).