N-[4-(4-fluorophenyl)-5-[(E)-3-hydroxyprop-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C18H22FN3O3S — CID 11852645

IUPACN-[4-(4-fluorophenyl)-5-[(E)-3-hydroxyprop-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CO
InChIInChI=1S/C18H22FN3O3S/c1-12(2)16-15(6-5-11-23)17(13-7-9-14(19)10-8-13)21-18(20-16)22(3)26(4,24)25/h5-10,12,23H,11H2,1-4H3/b6-5+
InChIKeyQTIDQWZUENCPMU-AATRIKPKSA-N
MW379.46 g/mol
LogP2.81
Rot. Bonds6

About N-[4-(4-fluorophenyl)-5-[(E)-3-hydroxyprop-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[4-(4-fluorophenyl)-5-[(E)-3-hydroxyprop-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 11852645) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[(E)-3-hydroxyprop-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[(E)-3-hydroxyprop-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID11852645
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC NameN-[4-(4-fluorophenyl)-5-[(E)-3-hydroxyprop-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CO
InChIInChI=1S/C18H22FN3O3S/c1-12(2)16-15(6-5-11-23)17(13-7-9-14(19)10-8-13)21-18(20-16)22(3)26(4,24)25/h5-10,12,23H,11H2,1-4H3/b6-5+
InChIKeyQTIDQWZUENCPMU-AATRIKPKSA-N
XLogP2.81
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[(E)-3-hydroxyprop-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[(E)-3-hydroxyprop-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 11852645) is N-[4-(4-fluorophenyl)-5-[(E)-3-hydroxyprop-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[(E)-3-hydroxyprop-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[(E)-3-hydroxyprop-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CO.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[(E)-3-hydroxyprop-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is QTIDQWZUENCPMU-AATRIKPKSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-12(2)16-15(6-5-11-23)17(13-7-9-14(19)10-8-13)21-18(20-16)22(3)26(4,24)25/h5-10,12,23H,11H2,1-4H3/b6-5+.
What are the key properties of N-[4-(4-fluorophenyl)-5-[(E)-3-hydroxyprop-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-(4-fluorophenyl)-5-[(E)-3-hydroxyprop-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 379.46 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-[(E)-3-hydroxyprop-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 11852645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).