1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one

C21H21ClFN3O3 — CID 134290436

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one
SMILESCOCc1cccc(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C21H21ClFN3O3/c1-13-15(12-28-2)5-4-6-18(13)24-21-25-20(27)19(29-3)11-26(21)10-14-7-8-17(23)16(22)9-14/h4-9,11H,10,12H2,1-3H3,(H,24,25,27)
InChIKeyIJRSMVRSEDLTSG-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.29
Rot. Bonds7

About 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one (PubChem CID 134290436) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one
PubChem CID134290436
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one
SMILESCOCc1cccc(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C21H21ClFN3O3/c1-13-15(12-28-2)5-4-6-18(13)24-21-25-20(27)19(29-3)11-26(21)10-14-7-8-17(23)16(22)9-14/h4-9,11H,10,12H2,1-3H3,(H,24,25,27)
InChIKeyIJRSMVRSEDLTSG-UHFFFAOYSA-N
XLogP4.29
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one (CID 134290436) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one is COCc1cccc(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)c1C.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one?
The InChIKey is IJRSMVRSEDLTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-13-15(12-28-2)5-4-6-18(13)24-21-25-20(27)19(29-3)11-26(21)10-14-7-8-17(23)16(22)9-14/h4-9,11H,10,12H2,1-3H3,(H,24,25,27).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one has a molecular weight of 417.87 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[3-(methoxymethyl)-2-methylanilino]pyrimidin-4-one is sourced from PubChem (CID 134290436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).