6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid

C18H24N4O3 — CID 504026

IUPAC6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid
SMILESCOc1ccc(CCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C18H24N4O3/c1-25-15-8-7-12(5-3-2-4-6-16(23)24)9-13(15)10-14-11-21-18(20)22-17(14)19/h7-9,11H,2-6,10H2,1H3,(H,23,24)(H4,19,20,21,22)
InChIKeyLJRZTUYWOPFKKK-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.43
Rot. Bonds9

About 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid

6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid (PubChem CID 504026) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid.

Molecular Properties

Compound Name6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid
PubChem CID504026
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid
SMILESCOc1ccc(CCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C18H24N4O3/c1-25-15-8-7-12(5-3-2-4-6-16(23)24)9-13(15)10-14-11-21-18(20)22-17(14)19/h7-9,11H,2-6,10H2,1H3,(H,23,24)(H4,19,20,21,22)
InChIKeyLJRZTUYWOPFKKK-UHFFFAOYSA-N
XLogP2.43
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-
CID 101067
2,4-Pyrimidinediamine, 5-((4-methoxyphenyl)methyl)-
CID 88462
2,4-Diamino-5-[3',4'-Dimethoxy-5'-(5-Carboxyl-1-Pentynyl)]benzyl Pyrimidine
CID 5271440
5-[3-({2,4-Diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl}methyl)-4-methoxyphenyl]pent-4-ynoic acid
CID 6481077
6-[3-({2,4-Diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl}methyl)-4-methoxyphenyl]hex-5-ynoic acid
CID 6481078
7-[3-({2,4-Diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl}methyl)-4-methoxyphenyl]hept-6-ynoic acid
CID 6481079
7-{3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl}hept-6-ynoic acid
CID 504024
(2s)-2-(4-Methoxy-3,5-Dimethylphenyl)-5-Methyl-2-(3-Pyrimidin-5-Ylphenyl)-2h-Imidazol-4-Amine
CID 49836033
6-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimethoxy-phenoxy]-hexanoic acid
CID 21064600
4-[3-(2-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-5-pyrimidinyl)-2-ethylphenyl]butanoic acid
CID 53373573
5-[(4-Butoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 623352
2,4-NH2Pyrimidin,5(35-ME-4-meo)benzyl
CID 12655201

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid?
The IUPAC name of 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid (CID 504026) is 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid.
What is the SMILES notation for 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid?
The canonical SMILES for 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid is COc1ccc(CCCCCC(=O)O)cc1Cc1cnc(N)nc1N.
What is the InChIKey of 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid?
The InChIKey is LJRZTUYWOPFKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-25-15-8-7-12(5-3-2-4-6-16(23)24)9-13(15)10-14-11-21-18(20)22-17(14)19/h7-9,11H,2-6,10H2,1H3,(H,23,24)(H4,19,20,21,22).
What are the key properties of 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid?
6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid has a molecular weight of 344.42 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid is sourced from PubChem (CID 504026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).