4-chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine

C21H18ClN5O — CID 166101864

IUPAC4-chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESCn1cc(Cc2ccccc2Oc2ccccc2)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C21H18ClN5O/c1-27-13-15(20(26-27)17-12-19(22)25-21(23)24-17)11-14-7-5-6-10-18(14)28-16-8-3-2-4-9-16/h2-10,12-13H,11H2,1H3,(H2,23,24,25)
InChIKeyQALNWORRHDRXIW-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.50
Rot. Bonds5

About 4-chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine

4-chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101864) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 4-chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine
PubChem CID166101864
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name4-chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESCn1cc(Cc2ccccc2Oc2ccccc2)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C21H18ClN5O/c1-27-13-15(20(26-27)17-12-19(22)25-21(23)24-17)11-14-7-5-6-10-18(14)28-16-8-3-2-4-9-16/h2-10,12-13H,11H2,1H3,(H2,23,24,25)
InChIKeyQALNWORRHDRXIW-UHFFFAOYSA-N
XLogP4.50
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine (CID 166101864) is 4-chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine is Cn1cc(Cc2ccccc2Oc2ccccc2)c(-c2cc(Cl)nc(N)n2)n1.
What is the InChIKey of 4-chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is QALNWORRHDRXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-27-13-15(20(26-27)17-12-19(22)25-21(23)24-17)11-14-7-5-6-10-18(14)28-16-8-3-2-4-9-16/h2-10,12-13H,11H2,1H3,(H2,23,24,25).
What are the key properties of 4-chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine?
4-chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 391.86 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).