4-chloro-6-[1-(difluoromethyl)-4-[[2-(prop-2-enoxymethyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

C19H18ClF2N5O — CID 166101432

IUPAC4-chloro-6-[1-(difluoromethyl)-4-[[2-(prop-2-enoxymethyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESC=CCOCc1ccccc1Cc1cn(C(F)F)nc1-c1cc(Cl)nc(N)n1
InChIInChI=1S/C19H18ClF2N5O/c1-2-7-28-11-13-6-4-3-5-12(13)8-14-10-27(18(21)22)26-17(14)15-9-16(20)25-19(23)24-15/h2-6,9-10,18H,1,7-8,11H2,(H2,23,24,25)
InChIKeyFAZXPFKYEPDOLW-UHFFFAOYSA-N
MW405.84 g/mol
LogP4.26
Rot. Bonds8

About 4-chloro-6-[1-(difluoromethyl)-4-[[2-(prop-2-enoxymethyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

4-chloro-6-[1-(difluoromethyl)-4-[[2-(prop-2-enoxymethyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101432) has the molecular formula C19H18ClF2N5O and a molecular weight of 405.84 g/mol. Its IUPAC name is 4-chloro-6-[1-(difluoromethyl)-4-[[2-(prop-2-enoxymethyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[1-(difluoromethyl)-4-[[2-(prop-2-enoxymethyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
PubChem CID166101432
Molecular FormulaC19H18ClF2N5O
Molecular Weight405.84 g/mol
Exact Mass405.12
IUPAC Name4-chloro-6-[1-(difluoromethyl)-4-[[2-(prop-2-enoxymethyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESC=CCOCc1ccccc1Cc1cn(C(F)F)nc1-c1cc(Cl)nc(N)n1
InChIInChI=1S/C19H18ClF2N5O/c1-2-7-28-11-13-6-4-3-5-12(13)8-14-10-27(18(21)22)26-17(14)15-9-16(20)25-19(23)24-15/h2-6,9-10,18H,1,7-8,11H2,(H2,23,24,25)
InChIKeyFAZXPFKYEPDOLW-UHFFFAOYSA-N
XLogP4.26
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-[1-(difluoromethyl)-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
CID 166101792
4-chloro-6-[4-[[2-cyclopropyl-5-(pyrimidin-2-yloxymethyl)phenyl]methyl]-1-(difluoromethyl)pyrazol-3-yl]pyrimidin-2-amine
CID 166101588
[(3S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-3-yl]methanol
CID 166101959
2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-6-fluorophenoxy]acetaldehyde
CID 166101486
4-chloro-6-[1-methyl-4-[(3-phenylphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine
CID 166101869
methyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate
CID 166101667
4-chloro-6-[4-[(3-chlorophenyl)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-amine
CID 166101462
1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine
CID 175634889
2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde
CID 166101787
(3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid
CID 166101809
4-chloro-6-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]pyrazol-3-yl]pyrimidin-2-amine
CID 164623984
2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoic acid
CID 166101769

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-(prop-2-enoxymethyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-(prop-2-enoxymethyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (CID 166101432) is 4-chloro-6-[1-(difluoromethyl)-4-[[2-(prop-2-enoxymethyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[1-(difluoromethyl)-4-[[2-(prop-2-enoxymethyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[1-(difluoromethyl)-4-[[2-(prop-2-enoxymethyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is C=CCOCc1ccccc1Cc1cn(C(F)F)nc1-c1cc(Cl)nc(N)n1.
What is the InChIKey of 4-chloro-6-[1-(difluoromethyl)-4-[[2-(prop-2-enoxymethyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is FAZXPFKYEPDOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N5O/c1-2-7-28-11-13-6-4-3-5-12(13)8-14-10-27(18(21)22)26-17(14)15-9-16(20)25-19(23)24-15/h2-6,9-10,18H,1,7-8,11H2,(H2,23,24,25).
What are the key properties of 4-chloro-6-[1-(difluoromethyl)-4-[[2-(prop-2-enoxymethyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
4-chloro-6-[1-(difluoromethyl)-4-[[2-(prop-2-enoxymethyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 405.84 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-(difluoromethyl)-4-[[2-(prop-2-enoxymethyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).