methyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate

C21H25FN4O3 — CID 18694137

IUPACmethyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc2c1OC(CNCCCNc1ncccn1)CC2
InChIInChI=1S/C21H25FN4O3/c1-28-19(27)7-5-16-13-17(22)12-15-4-6-18(29-20(15)16)14-23-8-2-9-24-21-25-10-3-11-26-21/h3,5,7,10-13,18,23H,2,4,6,8-9,14H2,1H3,(H,24,25,26)/b7-5+
InChIKeyYKYGJPQQOPMDCE-FNORWQNLSA-N
MW400.45 g/mol
LogP2.59
Rot. Bonds9

About methyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate

methyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate (PubChem CID 18694137) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate
PubChem CID18694137
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Namemethyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc2c1OC(CNCCCNc1ncccn1)CC2
InChIInChI=1S/C21H25FN4O3/c1-28-19(27)7-5-16-13-17(22)12-15-4-6-18(29-20(15)16)14-23-8-2-9-24-21-25-10-3-11-26-21/h3,5,7,10-13,18,23H,2,4,6,8-9,14H2,1H3,(H,24,25,26)/b7-5+
InChIKeyYKYGJPQQOPMDCE-FNORWQNLSA-N
XLogP2.59
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-(4-fluorophenoxy)ethyl]-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 44393134
2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
CID 44393169
2-[3-(4-fluorophenoxy)azetidin-1-yl]-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
CID 44528415
N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine
CID 18694195
N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
CID 21460878
(E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 45166009
N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 21460905
5-{3-Fluoro-2'-[(3S)-piperidin-3-yloxy]biphenyl-4-yl}pyrimidin-2-amine
CID 90314038
6-[Diethoxyphosphoryl-(pyrimidin-2-ylamino)methyl]chromen-2-one
CID 145987017
5-{3-Fluoro-2'-[(3R)-piperidin-3-yloxy]biphenyl-4-yl}pyrimidin-2-amine
CID 90314222
N-((1-(pyrimidin-2-yl)piperidin-4-yl)methyl)-2-(o-tolyloxy)acetamide
CID 49687743
2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 75442158

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate (CID 18694137) is methyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate is COC(=O)/C=C/c1cc(F)cc2c1OC(CNCCCNc1ncccn1)CC2.
What is the InChIKey of methyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate?
The InChIKey is YKYGJPQQOPMDCE-FNORWQNLSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-28-19(27)7-5-16-13-17(22)12-15-4-6-18(29-20(15)16)14-23-8-2-9-24-21-25-10-3-11-26-21/h3,5,7,10-13,18,23H,2,4,6,8-9,14H2,1H3,(H,24,25,26)/b7-5+.
What are the key properties of methyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate?
methyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate has a molecular weight of 400.45 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate is sourced from PubChem (CID 18694137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).