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

C21H25FN4O3 — CID 54513743

IUPACmethyl 3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(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)
InChIKeyYKYGJPQQOPMDCE-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.59
Rot. Bonds9

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

methyl 3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate (PubChem CID 54513743) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl 3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate
PubChem CID54513743
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Namemethyl 3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(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)
InChIKeyYKYGJPQQOPMDCE-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 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 3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate (CID 54513743) is methyl 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 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 3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate is COC(=O)C=Cc1cc(F)cc2c1OC(CNCCCNc1ncccn1)CC2.
What is the InChIKey of methyl 3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate?
The InChIKey is YKYGJPQQOPMDCE-UHFFFAOYSA-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).
What are the key properties of methyl 3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate?
methyl 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 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 54513743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).