1-(2-fluorophenyl)-2-[[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5-methylpyrimidin-4-yl]amino]ethanol

C21H22F2N4O2 — CID 133349123

IUPAC1-(2-fluorophenyl)-2-[[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5-methylpyrimidin-4-yl]amino]ethanol
SMILESCc1cnc(NCC(O)c2ccccc2F)nc1NCC(O)c1ccccc1F
InChIInChI=1S/C21H22F2N4O2/c1-13-10-25-21(26-12-19(29)15-7-3-5-9-17(15)23)27-20(13)24-11-18(28)14-6-2-4-8-16(14)22/h2-10,18-19,28-29H,11-12H2,1H3,(H2,24,25,26,27)
InChIKeyVEQSAODTRCBBSD-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.35
Rot. Bonds8

About 1-(2-fluorophenyl)-2-[[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5-methylpyrimidin-4-yl]amino]ethanol

1-(2-fluorophenyl)-2-[[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5-methylpyrimidin-4-yl]amino]ethanol (PubChem CID 133349123) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-[[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5-methylpyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-[[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5-methylpyrimidin-4-yl]amino]ethanol
PubChem CID133349123
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name1-(2-fluorophenyl)-2-[[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5-methylpyrimidin-4-yl]amino]ethanol
SMILESCc1cnc(NCC(O)c2ccccc2F)nc1NCC(O)c1ccccc1F
InChIInChI=1S/C21H22F2N4O2/c1-13-10-25-21(26-12-19(29)15-7-3-5-9-17(15)23)27-20(13)24-11-18(28)14-6-2-4-8-16(14)22/h2-10,18-19,28-29H,11-12H2,1H3,(H2,24,25,26,27)
InChIKeyVEQSAODTRCBBSD-UHFFFAOYSA-N
XLogP3.35
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-[[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5-methylpyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-(2-fluorophenyl)-2-[[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5-methylpyrimidin-4-yl]amino]ethanol (CID 133349123) is 1-(2-fluorophenyl)-2-[[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5-methylpyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 1-(2-fluorophenyl)-2-[[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5-methylpyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-(2-fluorophenyl)-2-[[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5-methylpyrimidin-4-yl]amino]ethanol is Cc1cnc(NCC(O)c2ccccc2F)nc1NCC(O)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-2-[[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5-methylpyrimidin-4-yl]amino]ethanol?
The InChIKey is VEQSAODTRCBBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-13-10-25-21(26-12-19(29)15-7-3-5-9-17(15)23)27-20(13)24-11-18(28)14-6-2-4-8-16(14)22/h2-10,18-19,28-29H,11-12H2,1H3,(H2,24,25,26,27).
What are the key properties of 1-(2-fluorophenyl)-2-[[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5-methylpyrimidin-4-yl]amino]ethanol?
1-(2-fluorophenyl)-2-[[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5-methylpyrimidin-4-yl]amino]ethanol has a molecular weight of 400.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-[[2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5-methylpyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 133349123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).