3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide

C17H20FN5O4 — CID 10177596

IUPAC3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)N[C@@H]1COC(=O)C1
InChIInChI=1S/C17H20FN5O4/c18-11-6-20-17(21-7-11)23-12-3-1-2-10(4-12)16(26)19-8-14(24)22-13-5-15(25)27-9-13/h1-4,11,13H,5-9H2,(H,19,26)(H,22,24)(H2,20,21,23)/t13-/m0/s1
InChIKeyZUDTYKYECPQPJH-ZDUSSCGKSA-N
MW377.38 g/mol
LogP-0.44
Rot. Bonds5

About 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide

3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide (PubChem CID 10177596) has the molecular formula C17H20FN5O4 and a molecular weight of 377.38 g/mol. Its IUPAC name is 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide
PubChem CID10177596
Molecular FormulaC17H20FN5O4
Molecular Weight377.38 g/mol
Exact Mass377.15
IUPAC Name3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)N[C@@H]1COC(=O)C1
InChIInChI=1S/C17H20FN5O4/c18-11-6-20-17(21-7-11)23-12-3-1-2-10(4-12)16(26)19-8-14(24)22-13-5-15(25)27-9-13/h1-4,11,13H,5-9H2,(H,19,26)(H,22,24)(H2,20,21,23)/t13-/m0/s1
InChIKeyZUDTYKYECPQPJH-ZDUSSCGKSA-N
XLogP-0.44
TPSA120.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 59984139
2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetic acid
CID 21306708
ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 67555347
N-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide
CID 142920714
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
methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate
CID 142132110
(3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 142920667
3-methyl-N-[2-oxo-2-[(6-oxopiperidin-3-yl)amino]ethyl]benzamide
CID 63373773
3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 10157008
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 174434893
3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 22608360

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide?
The IUPAC name of 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide (CID 10177596) is 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide.
What is the SMILES notation for 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide?
The canonical SMILES for 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide is O=C(CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)N[C@@H]1COC(=O)C1.
What is the InChIKey of 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide?
The InChIKey is ZUDTYKYECPQPJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20FN5O4/c18-11-6-20-17(21-7-11)23-12-3-1-2-10(4-12)16(26)19-8-14(24)22-13-5-15(25)27-9-13/h1-4,11,13H,5-9H2,(H,19,26)(H,22,24)(H2,20,21,23)/t13-/m0/s1.
What are the key properties of 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide?
3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide has a molecular weight of 377.38 g/mol, XLogP of -0.44, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide is sourced from PubChem (CID 10177596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).