N-[[6-fluoro-8-(furan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine

C21H23FN4O2 — CID 18694147

IUPACN-[[6-fluoro-8-(furan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine
SMILESFc1cc2c(c(-c3ccco3)c1)OC(CNCCCNc1ncccn1)CC2
InChIInChI=1S/C21H23FN4O2/c22-16-12-15-5-6-17(28-20(15)18(13-16)19-4-1-11-27-19)14-23-7-2-8-24-21-25-9-3-10-26-21/h1,3-4,9-13,17,23H,2,5-8,14H2,(H,24,25,26)
InChIKeyKDWXDXSYXYFPAF-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.66
Rot. Bonds8

About N-[[6-fluoro-8-(furan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine

N-[[6-fluoro-8-(furan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine (PubChem CID 18694147) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[[6-fluoro-8-(furan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[6-fluoro-8-(furan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine
PubChem CID18694147
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC NameN-[[6-fluoro-8-(furan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine
SMILESFc1cc2c(c(-c3ccco3)c1)OC(CNCCCNc1ncccn1)CC2
InChIInChI=1S/C21H23FN4O2/c22-16-12-15-5-6-17(28-20(15)18(13-16)19-4-1-11-27-19)14-23-7-2-8-24-21-25-9-3-10-26-21/h1,3-4,9-13,17,23H,2,5-8,14H2,(H,24,25,26)
InChIKeyKDWXDXSYXYFPAF-UHFFFAOYSA-N
XLogP3.66
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2'-fluoro-N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-biphenylcarboxamide
CID 45166961
2-[4-[2-(1-Benzofuran-5-yl)-3,3-difluoropropyl]piperidin-1-yl]pyrimidine
CID 166443220
2,4,5-trifluoro-N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
CID 45176680
N-{[4-fluoro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(2-furyl)benzamide
CID 45197070
(3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one
CID 47072958
1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol
CID 171359658
methyl (E)-3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate
CID 18694137
N-[(8-ethyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 21460880
methyl 3-[6-fluoro-3,4-dihydro-2-[[[3-(2-pyrimidinylamino)propyl]amino]methyl]-2H-1-benzopyran-8-yl]-2-propenoate
CID 54513743
2-[(5-Benzylfuran-3-yl)methoxy]-5-fluoropyrimidin-4-amine
CID 57819029
1-[2-[6-[4-(4-Amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]oxyphenyl]ethanone
CID 59744044
4-(azepan-1-yl)-N-[1-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methyl]azetidin-3-yl]pyrimidin-2-amine
CID 66904528

Frequently Asked Questions

What is the IUPAC name of N-[[6-fluoro-8-(furan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine?
The IUPAC name of N-[[6-fluoro-8-(furan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine (CID 18694147) is N-[[6-fluoro-8-(furan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-[[6-fluoro-8-(furan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine?
The canonical SMILES for N-[[6-fluoro-8-(furan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine is Fc1cc2c(c(-c3ccco3)c1)OC(CNCCCNc1ncccn1)CC2.
What is the InChIKey of N-[[6-fluoro-8-(furan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine?
The InChIKey is KDWXDXSYXYFPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c22-16-12-15-5-6-17(28-20(15)18(13-16)19-4-1-11-27-19)14-23-7-2-8-24-21-25-9-3-10-26-21/h1,3-4,9-13,17,23H,2,5-8,14H2,(H,24,25,26).
What are the key properties of N-[[6-fluoro-8-(furan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine?
N-[[6-fluoro-8-(furan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine has a molecular weight of 382.44 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-fluoro-8-(furan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine is sourced from PubChem (CID 18694147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).