6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid

C19H22N4O4 — CID 5271440

IUPAC6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(=O)O)c1OC
InChIInChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)
InChIKeyJAGSWKLZBKKKJP-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.86
Rot. Bonds7

About 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid

6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid (PubChem CID 5271440) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid.

Molecular Properties

Compound Name6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid
PubChem CID5271440
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(=O)O)c1OC
InChIInChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)
InChIKeyJAGSWKLZBKKKJP-UHFFFAOYSA-N
XLogP1.86
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Trimethoprim
CID 5578
Diaveridine
CID 21453
Ormetoprim
CID 23418
Trimethoprim lactate
CID 3084396
4-((2,4-Diamino-5-pyrimidinyl)methyl)-2,6-dimethoxyphenol
CID 10423570
Alpha-Hydroxytrimethoprim
CID 44362947
2,4-Pyrimidinediamine, 5-((4-ethoxy-3-methoxyphenyl)methyl)-
CID 463109
2,4-Pyrimidinediamine, 5-((3-methoxy-4-(phenylmethoxy)phenyl)methyl)-
CID 463124
2,4-Pyrimidinediamine, 5-((3-methoxy-4-(2-propenyloxy)phenyl)methyl)-
CID 3078601
3-Demethyltrimethoprim
CID 12849769
5-{2-Bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl}pent-4-ynoic acid
CID 6481085
7-{3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl}hept-6-ynoic acid
CID 504024

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid?
The IUPAC name of 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid (CID 5271440) is 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid.
What is the SMILES notation for 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid?
The canonical SMILES for 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid is COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(=O)O)c1OC.
What is the InChIKey of 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid?
The InChIKey is JAGSWKLZBKKKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23).
What are the key properties of 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid?
6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid has a molecular weight of 370.41 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid is sourced from PubChem (CID 5271440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).