N-(2-amino-2-oxoethyl)-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide

C21H17ClF2N4O4 — CID 21089008

IUPACN-(2-amino-2-oxoethyl)-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(N)=O)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C21H17ClF2N4O4/c1-11-2-3-12(19(30)26-8-17(25)29)6-16(11)28-10-27-20(18(22)21(28)31)32-9-13-4-5-14(23)7-15(13)24/h2-7,10H,8-9H2,1H3,(H2,25,29)(H,26,30)
InChIKeyZYDCHNYCWNUKHG-UHFFFAOYSA-N
MW462.84 g/mol
LogP2.27
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide

N-(2-amino-2-oxoethyl)-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide (PubChem CID 21089008) has the molecular formula C21H17ClF2N4O4 and a molecular weight of 462.84 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide
PubChem CID21089008
Molecular FormulaC21H17ClF2N4O4
Molecular Weight462.84 g/mol
Exact Mass462.09
IUPAC NameN-(2-amino-2-oxoethyl)-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(N)=O)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C21H17ClF2N4O4/c1-11-2-3-12(19(30)26-8-17(25)29)6-16(11)28-10-27-20(18(22)21(28)31)32-9-13-4-5-14(23)7-15(13)24/h2-7,10H,8-9H2,1H3,(H2,25,29)(H,26,30)
InChIKeyZYDCHNYCWNUKHG-UHFFFAOYSA-N
XLogP2.27
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.84
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide (CID 21089008) is N-(2-amino-2-oxoethyl)-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)NCC(N)=O)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The InChIKey is ZYDCHNYCWNUKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O4/c1-11-2-3-12(19(30)26-8-17(25)29)6-16(11)28-10-27-20(18(22)21(28)31)32-9-13-4-5-14(23)7-15(13)24/h2-7,10H,8-9H2,1H3,(H2,25,29)(H,26,30).
What are the key properties of N-(2-amino-2-oxoethyl)-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide?
N-(2-amino-2-oxoethyl)-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide has a molecular weight of 462.84 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide is sourced from PubChem (CID 21089008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).