3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid

C21H22N4O4 — CID 54407067

IUPAC3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid
SMILESCOc1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1C=CC(=O)O
InChIInChI=1S/C21H22N4O4/c1-29-18-13-17(8-6-14(18)7-9-19(26)27)24-20(28)15-4-2-5-16(12-15)25-21-22-10-3-11-23-21/h2,4-9,12-13H,3,10-11H2,1H3,(H,24,28)(H,26,27)(H2,22,23,25)
InChIKeyVRLVARCYYMQMEO-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.81
Rot. Bonds6

About 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid

3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54407067) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid
PubChem CID54407067
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid
SMILESCOc1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1C=CC(=O)O
InChIInChI=1S/C21H22N4O4/c1-29-18-13-17(8-6-14(18)7-9-19(26)27)24-20(28)15-4-2-5-16(12-15)25-21-22-10-3-11-23-21/h2,4-9,12-13H,3,10-11H2,1H3,(H,24,28)(H,26,27)(H2,22,23,25)
InChIKeyVRLVARCYYMQMEO-UHFFFAOYSA-N
XLogP2.81
TPSA112.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamide
CID 173309503
(E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid
CID 22098946
3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid
CID 67618160
3-acetamido-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82240480
1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
CID 131880352
3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid
CID 91902040
2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetic acid
CID 21306708
4-[3-(4-methylpiperazine-1-carbonyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 162348635
(E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid
CID 162576913
N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide
CID 173318243
3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 22608360
4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane
CID 167576537

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid (CID 54407067) is 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid is COc1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1C=CC(=O)O.
What is the InChIKey of 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is VRLVARCYYMQMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-29-18-13-17(8-6-14(18)7-9-19(26)27)24-20(28)15-4-2-5-16(12-15)25-21-22-10-3-11-23-21/h2,4-9,12-13H,3,10-11H2,1H3,(H,24,28)(H,26,27)(H2,22,23,25).
What are the key properties of 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid?
3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 394.43 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54407067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).