2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid

C20H20N4O5 — CID 67667349

IUPAC2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(C(=Cc2ccco2)C(=O)O)c1OC
InChIInChI=1S/C20H20N4O5/c1-27-16-8-11(6-12-10-23-20(22)24-18(12)21)7-14(17(16)28-2)15(19(25)26)9-13-4-3-5-29-13/h3-5,7-10H,6H2,1-2H3,(H,25,26)(H4,21,22,23,24)
InChIKeyQCKNCCREQISGRF-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.47
Rot. Bonds7

About 2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid

2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid (PubChem CID 67667349) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid
PubChem CID67667349
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(C(=Cc2ccco2)C(=O)O)c1OC
InChIInChI=1S/C20H20N4O5/c1-27-16-8-11(6-12-10-23-20(22)24-18(12)21)7-14(17(16)28-2)15(19(25)26)9-13-4-3-5-29-13/h3-5,7-10H,6H2,1-2H3,(H,25,26)(H4,21,22,23,24)
InChIKeyQCKNCCREQISGRF-UHFFFAOYSA-N
XLogP2.47
TPSA146.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 44531822
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 23299745
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone
CID 54374559
1,3-oxazole;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 67721896
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
5-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 12752257
4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenol
CID 19081616
[4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]methanol
CID 19081535
(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[(1S)-1-phenyl-1H-phthalazin-2-yl]prop-2-en-1-one
CID 70266244
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid?
The IUPAC name of 2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid (CID 67667349) is 2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid is COc1cc(Cc2cnc(N)nc2N)cc(C(=Cc2ccco2)C(=O)O)c1OC.
What is the InChIKey of 2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid?
The InChIKey is QCKNCCREQISGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-27-16-8-11(6-12-10-23-20(22)24-18(12)21)7-14(17(16)28-2)15(19(25)26)9-13-4-3-5-29-13/h3-5,7-10H,6H2,1-2H3,(H,25,26)(H4,21,22,23,24).
What are the key properties of 2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid?
2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid has a molecular weight of 396.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid is sourced from PubChem (CID 67667349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).