6-chloro-5-fluoro-2-[1-[(2-fluoro-4-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine

C18H13ClF2N6O — CID 170414979

IUPAC6-chloro-5-fluoro-2-[1-[(2-fluoro-4-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine
SMILESCc1ccc(Cn2nc(-c3nc(N)c(F)c(Cl)n3)cc2-c2ccon2)c(F)c1
InChIInChI=1S/C18H13ClF2N6O/c1-9-2-3-10(11(20)6-9)8-27-14(12-4-5-28-26-12)7-13(25-27)18-23-16(19)15(21)17(22)24-18/h2-7H,8H2,1H3,(H2,22,23,24)
InChIKeyIHJAMNNSQYZSRR-UHFFFAOYSA-N
MW402.79 g/mol
LogP3.87
Rot. Bonds4

About 6-chloro-5-fluoro-2-[1-[(2-fluoro-4-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine

6-chloro-5-fluoro-2-[1-[(2-fluoro-4-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 170414979) has the molecular formula C18H13ClF2N6O and a molecular weight of 402.79 g/mol. Its IUPAC name is 6-chloro-5-fluoro-2-[1-[(2-fluoro-4-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-fluoro-2-[1-[(2-fluoro-4-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine
PubChem CID170414979
Molecular FormulaC18H13ClF2N6O
Molecular Weight402.79 g/mol
Exact Mass402.08
IUPAC Name6-chloro-5-fluoro-2-[1-[(2-fluoro-4-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine
SMILESCc1ccc(Cn2nc(-c3nc(N)c(F)c(Cl)n3)cc2-c2ccon2)c(F)c1
InChIInChI=1S/C18H13ClF2N6O/c1-9-2-3-10(11(20)6-9)8-27-14(12-4-5-28-26-12)7-13(25-27)18-23-16(19)15(21)17(22)24-18/h2-7H,8H2,1H3,(H2,22,23,24)
InChIKeyIHJAMNNSQYZSRR-UHFFFAOYSA-N
XLogP3.87
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-2-[1-[(2-fluoro-4-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-fluoro-2-[1-[(2-fluoro-4-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine (CID 170414979) is 6-chloro-5-fluoro-2-[1-[(2-fluoro-4-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-fluoro-2-[1-[(2-fluoro-4-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-fluoro-2-[1-[(2-fluoro-4-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine is Cc1ccc(Cn2nc(-c3nc(N)c(F)c(Cl)n3)cc2-c2ccon2)c(F)c1.
What is the InChIKey of 6-chloro-5-fluoro-2-[1-[(2-fluoro-4-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine?
The InChIKey is IHJAMNNSQYZSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N6O/c1-9-2-3-10(11(20)6-9)8-27-14(12-4-5-28-26-12)7-13(25-27)18-23-16(19)15(21)17(22)24-18/h2-7H,8H2,1H3,(H2,22,23,24).
What are the key properties of 6-chloro-5-fluoro-2-[1-[(2-fluoro-4-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine?
6-chloro-5-fluoro-2-[1-[(2-fluoro-4-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 402.79 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-2-[1-[(2-fluoro-4-methylphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 170414979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).