N-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide

C20H20Br2FN5O3 — CID 142920714

IUPACN-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide
SMILESO=C(CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)NCc1cc(Br)cc(Br)c1
InChIInChI=1S/C20H20Br2FN5O3/c21-13-1-11(2-14(22)5-13)7-24-18(30)10-25-19(31)12-3-16(6-17(29)4-12)28-20-26-8-15(23)9-27-20/h1-6,15,29H,7-10H2,(H,24,30)(H,25,31)(H2,26,27,28)
InChIKeyIRBGHVLSEFVJIK-UHFFFAOYSA-N
MW557.22 g/mol
LogP2.67
Rot. Bonds6

About N-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide

N-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide (PubChem CID 142920714) has the molecular formula C20H20Br2FN5O3 and a molecular weight of 557.22 g/mol. Its IUPAC name is N-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide
PubChem CID142920714
Molecular FormulaC20H20Br2FN5O3
Molecular Weight557.22 g/mol
Exact Mass554.99
IUPAC NameN-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide
SMILESO=C(CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)NCc1cc(Br)cc(Br)c1
InChIInChI=1S/C20H20Br2FN5O3/c21-13-1-11(2-14(22)5-13)7-24-18(30)10-25-19(31)12-3-16(6-17(29)4-12)28-20-26-8-15(23)9-27-20/h1-6,15,29H,7-10H2,(H,24,30)(H,25,31)(H2,26,27,28)
InChIKeyIRBGHVLSEFVJIK-UHFFFAOYSA-N
XLogP2.67
TPSA114.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.22
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid
CID 10008521
methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate
CID 142132110
N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide
CID 142920747
(3S)-3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 130198063
N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide
CID 54363659
(3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane
CID 142920756
(3S)-3-(5-bromo-2-hydroxy-3-iodophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 59046482
N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide
CID 130349869
(3S)-3-[[2-[[3-amino-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(3-bromo-5-chloro-2-hydroxyphenyl)propanoic acid
CID 10031245
4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid
CID 59897800
(3S)-3-[3-chloro-5-(difluoromethyl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 130198068
ethyl (3S)-3-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 86709971

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide?
The IUPAC name of N-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide (CID 142920714) is N-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide.
What is the SMILES notation for N-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide?
The canonical SMILES for N-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide is O=C(CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)NCc1cc(Br)cc(Br)c1.
What is the InChIKey of N-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide?
The InChIKey is IRBGHVLSEFVJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2FN5O3/c21-13-1-11(2-14(22)5-13)7-24-18(30)10-25-19(31)12-3-16(6-17(29)4-12)28-20-26-8-15(23)9-27-20/h1-6,15,29H,7-10H2,(H,24,30)(H,25,31)(H2,26,27,28).
What are the key properties of N-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide?
N-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide has a molecular weight of 557.22 g/mol, XLogP of 2.67, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide is sourced from PubChem (CID 142920714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).