methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate

C23H27N5O4 — CID 155018040

IUPACmethyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate
SMILESCCOc1cc(-c2cccc(CC(C)C(=O)OC)c2)ccc1-c1nc(N)c(NN)c(=O)[nH]1
InChIInChI=1S/C23H27N5O4/c1-4-32-18-12-16(15-7-5-6-14(11-15)10-13(2)23(30)31-3)8-9-17(18)21-26-20(24)19(28-25)22(29)27-21/h5-9,11-13,28H,4,10,25H2,1-3H3,(H3,24,26,27,29)
InChIKeyODVLHDDDKGNVLQ-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.72
Rot. Bonds8

About methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate

methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate (PubChem CID 155018040) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate
PubChem CID155018040
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Namemethyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate
SMILESCCOc1cc(-c2cccc(CC(C)C(=O)OC)c2)ccc1-c1nc(N)c(NN)c(=O)[nH]1
InChIInChI=1S/C23H27N5O4/c1-4-32-18-12-16(15-7-5-6-14(11-15)10-13(2)23(30)31-3)8-9-17(18)21-26-20(24)19(28-25)22(29)27-21/h5-9,11-13,28H,4,10,25H2,1-3H3,(H3,24,26,27,29)
InChIKeyODVLHDDDKGNVLQ-UHFFFAOYSA-N
XLogP2.72
TPSA145.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate
CID 154609952
3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid
CID 154661829
3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid;ethane
CID 154661695
methyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate
CID 154610162
ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate
CID 154661975
(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoic acid;(2R)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-propan-2-yloxyphenyl]-2-methylpropanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-propan-2-yloxyphenyl]-2-methylpropanoic acid;methyl 3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoate
CID 159935997
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid
CID 154610208
ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate
CID 154661840
(2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid
CID 155022509
2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid
CID 159660812
2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid
CID 155022523
5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid
CID 154661991

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate (CID 155018040) is methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate is CCOc1cc(-c2cccc(CC(C)C(=O)OC)c2)ccc1-c1nc(N)c(NN)c(=O)[nH]1.
What is the InChIKey of methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate?
The InChIKey is ODVLHDDDKGNVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-4-32-18-12-16(15-7-5-6-14(11-15)10-13(2)23(30)31-3)8-9-17(18)21-26-20(24)19(28-25)22(29)27-21/h5-9,11-13,28H,4,10,25H2,1-3H3,(H3,24,26,27,29).
What are the key properties of methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate?
methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate has a molecular weight of 437.50 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 155018040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).