4-chloro-2-[(E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-enyl]phenol

C18H20ClFN4O — CID 50956030

IUPAC4-chloro-2-[(E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-enyl]phenol
SMILESC/C(=C\c1cc(Cl)ccc1O)CN1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C18H20ClFN4O/c1-13(8-14-9-15(19)2-3-17(14)25)12-23-4-6-24(7-5-23)18-21-10-16(20)11-22-18/h2-3,8-11,25H,4-7,12H2,1H3/b13-8+
InChIKeyYMKVCYDTFJUNQR-MDWZMJQESA-N
MW362.84 g/mol
LogP3.20
Rot. Bonds4

About 4-chloro-2-[(E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-enyl]phenol

4-chloro-2-[(E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-enyl]phenol (PubChem CID 50956030) has the molecular formula C18H20ClFN4O and a molecular weight of 362.84 g/mol. Its IUPAC name is 4-chloro-2-[(E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-enyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-enyl]phenol
PubChem CID50956030
Molecular FormulaC18H20ClFN4O
Molecular Weight362.84 g/mol
Exact Mass362.13
IUPAC Name4-chloro-2-[(E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-enyl]phenol
SMILESC/C(=C\c1cc(Cl)ccc1O)CN1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C18H20ClFN4O/c1-13(8-14-9-15(19)2-3-17(14)25)12-23-4-6-24(7-5-23)18-21-10-16(20)11-22-18/h2-3,8-11,25H,4-7,12H2,1H3/b13-8+
InChIKeyYMKVCYDTFJUNQR-MDWZMJQESA-N
XLogP3.20
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-enyl]phenol?
The IUPAC name of 4-chloro-2-[(E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-enyl]phenol (CID 50956030) is 4-chloro-2-[(E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-enyl]phenol.
What is the SMILES notation for 4-chloro-2-[(E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-enyl]phenol?
The canonical SMILES for 4-chloro-2-[(E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-enyl]phenol is C/C(=C\c1cc(Cl)ccc1O)CN1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 4-chloro-2-[(E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-enyl]phenol?
The InChIKey is YMKVCYDTFJUNQR-MDWZMJQESA-N. The full InChI is InChI=1S/C18H20ClFN4O/c1-13(8-14-9-15(19)2-3-17(14)25)12-23-4-6-24(7-5-23)18-21-10-16(20)11-22-18/h2-3,8-11,25H,4-7,12H2,1H3/b13-8+.
What are the key properties of 4-chloro-2-[(E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-enyl]phenol?
4-chloro-2-[(E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-enyl]phenol has a molecular weight of 362.84 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylprop-1-enyl]phenol is sourced from PubChem (CID 50956030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).