5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one

C18H20N4O3 — CID 58664281

IUPAC5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(C#CCC(C)=O)c1OC
InChIInChI=1S/C18H20N4O3/c1-11(23)5-4-6-13-7-12(9-15(24-2)16(13)25-3)8-14-10-21-18(20)22-17(14)19/h7,9-10H,5,8H2,1-3H3,(H4,19,20,21,22)
InChIKeyPOMSLJRTDUFMAE-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.58
Rot. Bonds5

About 5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one

5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one (PubChem CID 58664281) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one.

Molecular Properties

Compound Name5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one
PubChem CID58664281
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(C#CCC(C)=O)c1OC
InChIInChI=1S/C18H20N4O3/c1-11(23)5-4-6-13-7-12(9-15(24-2)16(13)25-3)8-14-10-21-18(20)22-17(14)19/h7,9-10H,5,8H2,1-3H3,(H4,19,20,21,22)
InChIKeyPOMSLJRTDUFMAE-UHFFFAOYSA-N
XLogP1.58
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol
CID 67667220
ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate
CID 19081577
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 44531822
7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 57013289
sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate
CID 86752729
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 23276126
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 23299745
[4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]methanol
CID 19081535

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one?
The IUPAC name of 5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one (CID 58664281) is 5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one.
What is the SMILES notation for 5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one?
The canonical SMILES for 5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one is COc1cc(Cc2cnc(N)nc2N)cc(C#CCC(C)=O)c1OC.
What is the InChIKey of 5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one?
The InChIKey is POMSLJRTDUFMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11(23)5-4-6-13-7-12(9-15(24-2)16(13)25-3)8-14-10-21-18(20)22-17(14)19/h7,9-10H,5,8H2,1-3H3,(H4,19,20,21,22).
What are the key properties of 5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one?
5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one has a molecular weight of 340.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one is sourced from PubChem (CID 58664281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).