5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

C23H24N4O4 — CID 173318816

IUPAC5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESC#Cc1ccc(OC)c(OC)c1-c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C23H24N4O4/c1-6-14-7-8-17(28-2)21(31-5)19(14)16-10-13(11-18(29-3)20(16)30-4)9-15-12-26-23(25)27-22(15)24/h1,7-8,10-12H,9H2,2-5H3,(H4,24,25,26,27)
InChIKeySXOHGHBPBAYQLK-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.91
Rot. Bonds7

About 5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 173318816) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
PubChem CID173318816
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESC#Cc1ccc(OC)c(OC)c1-c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C23H24N4O4/c1-6-14-7-8-17(28-2)21(31-5)19(14)16-10-13(11-18(29-3)20(16)30-4)9-15-12-26-23(25)27-22(15)24/h1,7-8,10-12H,9H2,2-5H3,(H4,24,25,26,27)
InChIKeySXOHGHBPBAYQLK-UHFFFAOYSA-N
XLogP2.91
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenol
CID 19081616
[4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]methanol
CID 19081535
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 23276126
2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol
CID 67667220
5-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 12752257
5-[[3-(ethoxymethoxy)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 101196638
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one
CID 58664281
5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 5279633

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine (CID 173318816) is 5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine is C#Cc1ccc(OC)c(OC)c1-c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.
What is the InChIKey of 5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is SXOHGHBPBAYQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-6-14-7-8-17(28-2)21(31-5)19(14)16-10-13(11-18(29-3)20(16)30-4)9-15-12-26-23(25)27-22(15)24/h1,7-8,10-12H,9H2,2-5H3,(H4,24,25,26,27).
What are the key properties of 5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?
5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 420.47 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 173318816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).