5-[3-(4-methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride

C18H25ClN4O3 — CID 44522583

IUPAC5-[3-(4-methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
SMILESC=CCc1cc(OC)ccc1OCCCOc1c(C)nc(N)nc1N.Cl
InChIInChI=1S/C18H24N4O3.ClH/c1-4-6-13-11-14(23-3)7-8-15(13)24-9-5-10-25-16-12(2)21-18(20)22-17(16)19;/h4,7-8,11H,1,5-6,9-10H2,2-3H3,(H4,19,20,21,22);1H
InChIKeyLFTSKRTVHIBACV-UHFFFAOYSA-N
MW380.88 g/mol
LogP2.96
Rot. Bonds9

About 5-[3-(4-methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride

5-[3-(4-methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride (PubChem CID 44522583) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is 5-[3-(4-methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[3-(4-methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
PubChem CID44522583
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Name5-[3-(4-methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
SMILESC=CCc1cc(OC)ccc1OCCCOc1c(C)nc(N)nc1N.Cl
InChIInChI=1S/C18H24N4O3.ClH/c1-4-6-13-11-14(23-3)7-8-15(13)24-9-5-10-25-16-12(2)21-18(20)22-17(16)19;/h4,7-8,11H,1,5-6,9-10H2,2-3H3,(H4,19,20,21,22);1H
InChIKeyLFTSKRTVHIBACV-UHFFFAOYSA-N
XLogP2.96
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-{3-[(2,4-Diamino-6-Ethylpyrimidin-5-Yl)oxy]propoxy}phenyl)propanoic Acid
CID 66563688
5-(3-{3-[(2,4-Diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 50992060
5-(4-{3-[(2,4-Diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 60199138
5-(3-(2,5-Dimethoxyphenyl)prop-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine
CID 25058133
5-[(3s)-3-(2-Methoxybiphenyl-4-Yl)but-1-Yn-1-Yl]-6-Methylpyrimidine-2,4-Diamine
CID 25195365
5-(4-Methoxy-2-(propan-2-yl)phenoxy)pyrimidine-2,4-diamine
CID 16117816
N-(8-ethoxy-4-methylquinazolin-2-yl)guanidine
CID 2840092
5-[3-(3-Methoxy-4-phenyl-phenyl)but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine
CID 25093365
5-[3-(2,5-Dimethoxyphenyl)prop-1-ynyl]-6-methyl-pyrimidine-2,4-diamine
CID 25138223
5-[3-(2,5-Dimethoxyphenyl)prop-1-Yn-1-Yl]-6-Propylpyrimidine-2,4-Diamine
CID 25138224
5-[4-[3-(2,4-Diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-6-ethylpyrimidine-2,4-diamine;dihydrochloride
CID 60199139
5-[3-(2,3-Dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
CID 25138226

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 5-[3-(4-methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride (CID 44522583) is 5-[3-(4-methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[3-(4-methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[3-(4-methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride is C=CCc1cc(OC)ccc1OCCCOc1c(C)nc(N)nc1N.Cl.
What is the InChIKey of 5-[3-(4-methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The InChIKey is LFTSKRTVHIBACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3.ClH/c1-4-6-13-11-14(23-3)7-8-15(13)24-9-5-10-25-16-12(2)21-18(20)22-17(16)19;/h4,7-8,11H,1,5-6,9-10H2,2-3H3,(H4,19,20,21,22);1H.
What are the key properties of 5-[3-(4-methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
5-[3-(4-methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride has a molecular weight of 380.88 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 44522583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).