N-[1-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxypropan-2-yl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine

C18H17BrClF2N5O — CID 155176675

IUPACN-[1-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxypropan-2-yl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine
SMILESCC(COc1cc(-c2ccc(Br)cc2)n(C)n1)Nc1ncnc(C(F)F)c1Cl
InChIInChI=1S/C18H17BrClF2N5O/c1-10(25-18-15(20)16(17(21)22)23-9-24-18)8-28-14-7-13(27(2)26-14)11-3-5-12(19)6-4-11/h3-7,9-10,17H,8H2,1-2H3,(H,23,24,25)
InChIKeyUETUGCZTDNWLDO-UHFFFAOYSA-N
MW472.72 g/mol
LogP5.11
Rot. Bonds7

About N-[1-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxypropan-2-yl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine

N-[1-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxypropan-2-yl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine (PubChem CID 155176675) has the molecular formula C18H17BrClF2N5O and a molecular weight of 472.72 g/mol. Its IUPAC name is N-[1-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxypropan-2-yl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxypropan-2-yl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine
PubChem CID155176675
Molecular FormulaC18H17BrClF2N5O
Molecular Weight472.72 g/mol
Exact Mass471.03
IUPAC NameN-[1-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxypropan-2-yl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine
SMILESCC(COc1cc(-c2ccc(Br)cc2)n(C)n1)Nc1ncnc(C(F)F)c1Cl
InChIInChI=1S/C18H17BrClF2N5O/c1-10(25-18-15(20)16(17(21)22)23-9-24-18)8-28-14-7-13(27(2)26-14)11-3-5-12(19)6-4-11/h3-7,9-10,17H,8H2,1-2H3,(H,23,24,25)
InChIKeyUETUGCZTDNWLDO-UHFFFAOYSA-N
XLogP5.11
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-4-(1-(4-bromo-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)-6-chloro-2-methylpyrimidine
CID 117942162
4-[1-[4-Bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloro-2-methylpyrimidine
CID 117942163
4-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoro-ethoxy]-6-chloro-pyrimidin-2-amine
CID 117952147
4-[1-[4-Bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine
CID 146574487
N-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine
CID 155176617
5-chloro-N-[2-[5-(2-chlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-(difluoromethyl)pyrimidin-4-amine
CID 155176669
5-chloro-6-ethyl-N-[2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyethyl]pyrimidin-4-amine
CID 155176676
5-chloro-6-(difluoromethyl)-N-[3-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxypropyl]pyrimidin-4-amine
CID 155176677
5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine
CID 155176685
5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine
CID 155176692
5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 157270125
5-Chloro-4-(difluoromethyl)-6-[4-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxybutyl]pyrimidine
CID 161651169

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxypropan-2-yl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[1-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxypropan-2-yl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine (CID 155176675) is N-[1-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxypropan-2-yl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxypropan-2-yl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[1-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxypropan-2-yl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine is CC(COc1cc(-c2ccc(Br)cc2)n(C)n1)Nc1ncnc(C(F)F)c1Cl.
What is the InChIKey of N-[1-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxypropan-2-yl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine?
The InChIKey is UETUGCZTDNWLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClF2N5O/c1-10(25-18-15(20)16(17(21)22)23-9-24-18)8-28-14-7-13(27(2)26-14)11-3-5-12(19)6-4-11/h3-7,9-10,17H,8H2,1-2H3,(H,23,24,25).
What are the key properties of N-[1-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxypropan-2-yl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine?
N-[1-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxypropan-2-yl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine has a molecular weight of 472.72 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxypropan-2-yl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 155176675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).