(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate

C22H20N4O5 — CID 42987716

IUPAC(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2n[nH]c3ccccc23)NC(=O)NC1c1ccccc1
InChIInChI=1S/C22H20N4O5/c1-2-30-20(27)17-16(23-22(29)24-18(17)13-8-4-3-5-9-13)12-31-21(28)19-14-10-6-7-11-15(14)25-26-19/h3-11,18H,2,12H2,1H3,(H,25,26)(H2,23,24,29)
InChIKeyZXTYTRVDSCQGDH-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.59
Rot. Bonds6

About (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate

(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate (PubChem CID 42987716) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate
PubChem CID42987716
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2n[nH]c3ccccc23)NC(=O)NC1c1ccccc1
InChIInChI=1S/C22H20N4O5/c1-2-30-20(27)17-16(23-22(29)24-18(17)13-8-4-3-5-9-13)12-31-21(28)19-14-10-6-7-11-15(14)25-26-19/h3-11,18H,2,12H2,1H3,(H,25,26)(H2,23,24,29)
InChIKeyZXTYTRVDSCQGDH-UHFFFAOYSA-N
XLogP2.59
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 98263309
ethyl (4R)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866735
ethyl 2-oxo-4-phenyl-6-[(4-phenylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3413116
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 55441998
ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51922716
ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55327175
ethyl 2-oxo-4-phenyl-6-(thiophene-3-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55375163
ethyl (4S)-6-(naphthalen-1-yloxymethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7506105
ethyl 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46602781
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
ethyl (4R)-6-[[2-(methylamino)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542716
ethyl (4S)-6-[(4-methylsulfanylbenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41188788

Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate?
The IUPAC name of (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate (CID 42987716) is (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate.
What is the SMILES notation for (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate?
The canonical SMILES for (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate is CCOC(=O)C1=C(COC(=O)c2n[nH]c3ccccc23)NC(=O)NC1c1ccccc1.
What is the InChIKey of (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate?
The InChIKey is ZXTYTRVDSCQGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-2-30-20(27)17-16(23-22(29)24-18(17)13-8-4-3-5-9-13)12-31-21(28)19-14-10-6-7-11-15(14)25-26-19/h3-11,18H,2,12H2,1H3,(H,25,26)(H2,23,24,29).
What are the key properties of (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate?
(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate has a molecular weight of 420.43 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 1H-indazole-3-carboxylate is sourced from PubChem (CID 42987716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).