3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

C15H14BrN3O4 — CID 141381196

IUPAC3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C(=CC(=O)O)Nc2ncc(Br)cn2)cc1OC
InChIInChI=1S/C15H14BrN3O4/c1-22-12-4-3-9(5-13(12)23-2)11(6-14(20)21)19-15-17-7-10(16)8-18-15/h3-8H,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyHKSYVCSEAOVCGP-UHFFFAOYSA-N
MW380.20 g/mol
LogP2.79
Rot. Bonds6

About 3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 141381196) has the molecular formula C15H14BrN3O4 and a molecular weight of 380.20 g/mol. Its IUPAC name is 3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
PubChem CID141381196
Molecular FormulaC15H14BrN3O4
Molecular Weight380.20 g/mol
Exact Mass379.02
IUPAC Name3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C(=CC(=O)O)Nc2ncc(Br)cn2)cc1OC
InChIInChI=1S/C15H14BrN3O4/c1-22-12-4-3-9(5-13(12)23-2)11(6-14(20)21)19-15-17-7-10(16)8-18-15/h3-8H,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyHKSYVCSEAOVCGP-UHFFFAOYSA-N
XLogP2.79
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 70025208
(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 67731475
(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421512
N-(4-bromophenyl)-3,4-dimethoxybenzamide
CID 855033
3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid
CID 70363535
N-(4-bromo-2-pyridinyl)-3,4-dimethoxybenzamide
CID 102674424
(3,5-dibromophenyl)-(3,4-dimethoxyphenyl)methanone
CID 107976718
3,4-dimethoxybenzoic acid;methanol
CID 144580050
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616
(Z)-3-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)prop-2-enoic acid
CID 19421560
3-bromo-N-(5-bromo-2-pyridinyl)-4-methoxybenzamide
CID 23935414
(Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 1265001

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid (CID 141381196) is 3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid is COc1ccc(C(=CC(=O)O)Nc2ncc(Br)cn2)cc1OC.
What is the InChIKey of 3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is HKSYVCSEAOVCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O4/c1-22-12-4-3-9(5-13(12)23-2)11(6-14(20)21)19-15-17-7-10(16)8-18-15/h3-8H,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 380.20 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 141381196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).