ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate

C22H24N4O4 — CID 154661975

IUPACethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2ccc(-c3nc(N)c(N)c(=O)[nH]3)c(OCC)c2)c1
InChIInChI=1S/C22H24N4O4/c1-3-29-17-12-15(14-7-5-6-13(10-14)11-18(27)30-4-2)8-9-16(17)21-25-20(24)19(23)22(28)26-21/h5-10,12H,3-4,11,23H2,1-2H3,(H3,24,25,26,28)
InChIKeyMBZHGFGULXUYDX-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.77
Rot. Bonds7

About ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate

ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate (PubChem CID 154661975) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate
PubChem CID154661975
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Nameethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2ccc(-c3nc(N)c(N)c(=O)[nH]3)c(OCC)c2)c1
InChIInChI=1S/C22H24N4O4/c1-3-29-17-12-15(14-7-5-6-13(10-14)11-18(27)30-4-2)8-9-16(17)21-25-20(24)19(23)22(28)26-21/h5-10,12H,3-4,11,23H2,1-2H3,(H3,24,25,26,28)
InChIKeyMBZHGFGULXUYDX-UHFFFAOYSA-N
XLogP2.77
TPSA133.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid
CID 154661829
3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid
CID 154661877
methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate
CID 155018040
2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid
CID 159660812
3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid;ethane
CID 154661695
2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid
CID 155022523
ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate
CID 154610115
4,5-diamino-2-(4-cyclopropyl-2-ethoxyphenyl)-1H-pyrimidin-6-one
CID 154661702
ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate
CID 154661840
2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one
CID 157299235
3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane
CID 154661874
methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate
CID 154609952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate (CID 154661975) is ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate is CCOC(=O)Cc1cccc(-c2ccc(-c3nc(N)c(N)c(=O)[nH]3)c(OCC)c2)c1.
What is the InChIKey of ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate?
The InChIKey is MBZHGFGULXUYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-3-29-17-12-15(14-7-5-6-13(10-14)11-18(27)30-4-2)8-9-16(17)21-25-20(24)19(23)22(28)26-21/h5-10,12H,3-4,11,23H2,1-2H3,(H3,24,25,26,28).
What are the key properties of ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate?
ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate has a molecular weight of 408.46 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate is sourced from PubChem (CID 154661975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).