methyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C21H20BrN3O4 — CID 170646495

IUPACmethyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(NC(c2ccccc2)c2ccc(Br)cc2)n(C)c(=O)c1OC
InChIInChI=1S/C21H20BrN3O4/c1-25-19(26)18(28-2)17(20(27)29-3)24-21(25)23-16(13-7-5-4-6-8-13)14-9-11-15(22)12-10-14/h4-12,16H,1-3H3,(H,23,24)
InChIKeyPIDMWMBWIFBQTN-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.54
Rot. Bonds6

About methyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

methyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 170646495) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is methyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID170646495
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC Namemethyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(NC(c2ccccc2)c2ccc(Br)cc2)n(C)c(=O)c1OC
InChIInChI=1S/C21H20BrN3O4/c1-25-19(26)18(28-2)17(20(27)29-3)24-21(25)23-16(13-7-5-4-6-8-13)14-9-11-15(22)12-10-14/h4-12,16H,1-3H3,(H,23,24)
InChIKeyPIDMWMBWIFBQTN-UHFFFAOYSA-N
XLogP3.54
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate with MolForge

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Related Compounds

ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 155590458
ethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 155590492
sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 170945515
ethyl 5-methoxy-1-methyl-2-[methyl-[(1R)-1-phenylethyl]amino]-6-oxopyrimidine-4-carboxylate
CID 165153078
lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride
CID 175532892
ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 155590454
methyl 2-[1-(4-bromophenyl)ethylamino]pyridine-3-carboxylate
CID 60722191
N-[(4-bromophenyl)-phenylmethyl]-3-methoxybenzamide
CID 2952126
methyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate
CID 55991772
2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 168986684
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 55990247
methyl 7-iodo-3-methoxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
CID 70807298

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 170646495) is methyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is COC(=O)c1nc(NC(c2ccccc2)c2ccc(Br)cc2)n(C)c(=O)c1OC.
What is the InChIKey of methyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is PIDMWMBWIFBQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c1-25-19(26)18(28-2)17(20(27)29-3)24-21(25)23-16(13-7-5-4-6-8-13)14-9-11-15(22)12-10-14/h4-12,16H,1-3H3,(H,23,24).
What are the key properties of methyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
methyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 458.31 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 170646495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).