2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one

C24H21ClF3N5O2 — CID 67953526

IUPAC2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCN(Cc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ncc(Cc2cnn(C)c2)c(=O)[nH]1
InChIInChI=1S/C24H21ClF3N5O2/c1-32(23-29-12-17(22(34)31-23)9-16-11-30-33(2)14-16)13-15-3-5-18(6-4-15)35-19-7-8-21(25)20(10-19)24(26,27)28/h3-8,10-12,14H,9,13H2,1-2H3,(H,29,31,34)
InChIKeyMWWUZHSPDLMJKE-UHFFFAOYSA-N
MW503.91 g/mol
LogP5.20
Rot. Bonds7

About 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one

2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 67953526) has the molecular formula C24H21ClF3N5O2 and a molecular weight of 503.91 g/mol. Its IUPAC name is 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
PubChem CID67953526
Molecular FormulaC24H21ClF3N5O2
Molecular Weight503.91 g/mol
Exact Mass503.13
IUPAC Name2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one
SMILESCN(Cc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ncc(Cc2cnn(C)c2)c(=O)[nH]1
InChIInChI=1S/C24H21ClF3N5O2/c1-32(23-29-12-17(22(34)31-23)9-16-11-30-33(2)14-16)13-15-3-5-18(6-4-15)35-19-7-8-21(25)20(10-19)24(26,27)28/h3-8,10-12,14H,9,13H2,1-2H3,(H,29,31,34)
InChIKeyMWWUZHSPDLMJKE-UHFFFAOYSA-N
XLogP5.20
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one (CID 67953526) is 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is CN(Cc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ncc(Cc2cnn(C)c2)c(=O)[nH]1.
What is the InChIKey of 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is MWWUZHSPDLMJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2/c1-32(23-29-12-17(22(34)31-23)9-16-11-30-33(2)14-16)13-15-3-5-18(6-4-15)35-19-7-8-21(25)20(10-19)24(26,27)28/h3-8,10-12,14H,9,13H2,1-2H3,(H,29,31,34).
What are the key properties of 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one?
2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 503.91 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl-methylamino]-5-[(1-methylpyrazol-4-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 67953526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).