ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C22H23N3O4 — CID 155590458

IUPACethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(c2ccccc2)c2ccccc2)n(C)c(=O)c1OC
InChIInChI=1S/C22H23N3O4/c1-4-29-21(27)18-19(28-3)20(26)25(2)22(24-18)23-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17H,4H2,1-3H3,(H,23,24)
InChIKeyAOIPFVWQQYYJGT-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.17
Rot. Bonds7

About ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 155590458) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID155590458
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Nameethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(c2ccccc2)c2ccccc2)n(C)c(=O)c1OC
InChIInChI=1S/C22H23N3O4/c1-4-29-21(27)18-19(28-3)20(26)25(2)22(24-18)23-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17H,4H2,1-3H3,(H,23,24)
InChIKeyAOIPFVWQQYYJGT-UHFFFAOYSA-N
XLogP3.17
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate
CID 155590420
Ethyl 5-methoxy-1-methyl-2-[methyl-[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate
CID 155590430
5-Ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid
CID 155590445
Ethyl 5-ethoxy-1-methyl-2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate
CID 155590514
5-Methoxy-1-methyl-2-[methyl-[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid
CID 155590518
5-Ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid
CID 155590538
5-Ethoxy-1-methyl-2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylic acid
CID 155590574
Ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 155590612
Ethyl 5-ethoxy-1-methyl-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate
CID 156044785
Ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 165153076
Ethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate
CID 165153081
Butyl 1,6-dihydro-6-oxo-2-[(phenylmethyl)amino]-4-pyrimidinecarboxylate
CID 136395006

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 155590458) is ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(NC(c2ccccc2)c2ccccc2)n(C)c(=O)c1OC.
What is the InChIKey of ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is AOIPFVWQQYYJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-29-21(27)18-19(28-3)20(26)25(2)22(24-18)23-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17H,4H2,1-3H3,(H,23,24).
What are the key properties of ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 155590458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).