2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

C18H24N4O4 — CID 23452389

IUPAC2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESC=CCOCNc1ncc(Cc2cc(OC)c(OC)c(OC)c2)c(N)n1
InChIInChI=1S/C18H24N4O4/c1-5-6-26-11-21-18-20-10-13(17(19)22-18)7-12-8-14(23-2)16(25-4)15(9-12)24-3/h5,8-10H,1,6-7,11H2,2-4H3,(H3,19,20,21,22)
InChIKeyVECKOTYUEILGSP-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.25
Rot. Bonds10

About 2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 23452389) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID23452389
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESC=CCOCNc1ncc(Cc2cc(OC)c(OC)c(OC)c2)c(N)n1
InChIInChI=1S/C18H24N4O4/c1-5-6-26-11-21-18-20-10-13(17(19)22-18)7-12-8-14(23-2)16(25-4)15(9-12)24-3/h5,8-10H,1,6-7,11H2,2-4H3,(H3,19,20,21,22)
InChIKeyVECKOTYUEILGSP-UHFFFAOYSA-N
XLogP2.25
TPSA100.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-N-benzyl-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 23452352
N-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]-2-(1-methoxyethoxy)acetamide
CID 70591737
5-[[3-(ethoxymethoxy)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 101196638
5-[[3-[(1S)-1-cyclopropylbut-3-enoxy]-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 46702163
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine
CID 14042005
5-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 3078601
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
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 44531822
1,3-oxazole;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 67721896
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 12752257

Frequently Asked Questions

What is the IUPAC name of 2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 23452389) is 2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine is C=CCOCNc1ncc(Cc2cc(OC)c(OC)c(OC)c2)c(N)n1.
What is the InChIKey of 2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is VECKOTYUEILGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-5-6-26-11-21-18-20-10-13(17(19)22-18)7-12-8-14(23-2)16(25-4)15(9-12)24-3/h5,8-10H,1,6-7,11H2,2-4H3,(H3,19,20,21,22).
What are the key properties of 2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 360.41 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(prop-2-enoxymethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 23452389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).