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

C22H19ClF2N4O4 — CID 56666448

IUPACN-[(2R)-1-amino-1-oxopropan-2-yl]-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](C)C(N)=O)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C22H19ClF2N4O4/c1-11-3-4-13(20(31)28-12(2)19(26)30)7-17(11)29-10-27-21(18(23)22(29)32)33-9-14-5-6-15(24)8-16(14)25/h3-8,10,12H,9H2,1-2H3,(H2,26,30)(H,28,31)/t12-/m1/s1
InChIKeyPJXHMPDPEACKNQ-GFCCVEGCSA-N
MW476.87 g/mol
LogP2.66
Rot. Bonds7

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

N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide (PubChem CID 56666448) has the molecular formula C22H19ClF2N4O4 and a molecular weight of 476.87 g/mol. Its IUPAC name is N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-amino-1-oxopropan-2-yl]-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide
PubChem CID56666448
Molecular FormulaC22H19ClF2N4O4
Molecular Weight476.87 g/mol
Exact Mass476.11
IUPAC NameN-[(2R)-1-amino-1-oxopropan-2-yl]-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](C)C(N)=O)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C22H19ClF2N4O4/c1-11-3-4-13(20(31)28-12(2)19(26)30)7-17(11)29-10-27-21(18(23)22(29)32)33-9-14-5-6-15(24)8-16(14)25/h3-8,10,12H,9H2,1-2H3,(H2,26,30)(H,28,31)/t12-/m1/s1
InChIKeyPJXHMPDPEACKNQ-GFCCVEGCSA-N
XLogP2.66
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.87
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The IUPAC name of N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide (CID 56666448) is N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H](C)C(N)=O)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The InChIKey is PJXHMPDPEACKNQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H19ClF2N4O4/c1-11-3-4-13(20(31)28-12(2)19(26)30)7-17(11)29-10-27-21(18(23)22(29)32)33-9-14-5-6-15(24)8-16(14)25/h3-8,10,12H,9H2,1-2H3,(H2,26,30)(H,28,31)/t12-/m1/s1.
What are the key properties of N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide?
N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide has a molecular weight of 476.87 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzamide is sourced from PubChem (CID 56666448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).