methyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate

C20H19ClN4O3 — CID 134290152

IUPACmethyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H19ClN4O3/c1-13-15(21)9-6-10-16(13)22-19-24-18(26)17(23-20(27)28-2)12-25(19)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,23,27)(H,22,24,26)
InChIKeyPTZPHLOQPFPDOJ-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.18
Rot. Bonds5

About methyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate

methyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate (PubChem CID 134290152) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate
PubChem CID134290152
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Namemethyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H19ClN4O3/c1-13-15(21)9-6-10-16(13)22-19-24-18(26)17(23-20(27)28-2)12-25(19)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,23,27)(H,22,24,26)
InChIKeyPTZPHLOQPFPDOJ-UHFFFAOYSA-N
XLogP4.18
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate?
The IUPAC name of methyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate (CID 134290152) is methyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate.
What is the SMILES notation for methyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate?
The canonical SMILES for methyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate is COC(=O)Nc1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of methyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate?
The InChIKey is PTZPHLOQPFPDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-13-15(21)9-6-10-16(13)22-19-24-18(26)17(23-20(27)28-2)12-25(19)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,23,27)(H,22,24,26).
What are the key properties of methyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate?
methyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate has a molecular weight of 398.85 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]carbamate is sourced from PubChem (CID 134290152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).