1-(4-chloro-3-methylphenoxy)-3-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propan-2-ol

C16H20ClN3O3 — CID 72919393

IUPAC1-(4-chloro-3-methylphenoxy)-3-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propan-2-ol
SMILESCOCc1cc(NCC(O)COc2ccc(Cl)c(C)c2)ncn1
InChIInChI=1S/C16H20ClN3O3/c1-11-5-14(3-4-15(11)17)23-9-13(21)7-18-16-6-12(8-22-2)19-10-20-16/h3-6,10,13,21H,7-9H2,1-2H3,(H,18,19,20)
InChIKeyKDYVARFZOWRIGT-UHFFFAOYSA-N
MW337.81 g/mol
LogP2.44
Rot. Bonds8

About 1-(4-chloro-3-methylphenoxy)-3-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propan-2-ol

1-(4-chloro-3-methylphenoxy)-3-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propan-2-ol (PubChem CID 72919393) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenoxy)-3-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenoxy)-3-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propan-2-ol
PubChem CID72919393
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name1-(4-chloro-3-methylphenoxy)-3-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propan-2-ol
SMILESCOCc1cc(NCC(O)COc2ccc(Cl)c(C)c2)ncn1
InChIInChI=1S/C16H20ClN3O3/c1-11-5-14(3-4-15(11)17)23-9-13(21)7-18-16-6-12(8-22-2)19-10-20-16/h3-6,10,13,21H,7-9H2,1-2H3,(H,18,19,20)
InChIKeyKDYVARFZOWRIGT-UHFFFAOYSA-N
XLogP2.44
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propan-2-ol?
The IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propan-2-ol (CID 72919393) is 1-(4-chloro-3-methylphenoxy)-3-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for 1-(4-chloro-3-methylphenoxy)-3-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propan-2-ol?
The canonical SMILES for 1-(4-chloro-3-methylphenoxy)-3-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propan-2-ol is COCc1cc(NCC(O)COc2ccc(Cl)c(C)c2)ncn1.
What is the InChIKey of 1-(4-chloro-3-methylphenoxy)-3-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propan-2-ol?
The InChIKey is KDYVARFZOWRIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-11-5-14(3-4-15(11)17)23-9-13(21)7-18-16-6-12(8-22-2)19-10-20-16/h3-6,10,13,21H,7-9H2,1-2H3,(H,18,19,20).
What are the key properties of 1-(4-chloro-3-methylphenoxy)-3-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propan-2-ol?
1-(4-chloro-3-methylphenoxy)-3-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 337.81 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenoxy)-3-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 72919393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).