1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one

C24H26ClFN4O2 — CID 134291146

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(CN3CCCC3)ccc2C)nc1=O
InChIInChI=1S/C24H26ClFN4O2/c1-16-5-6-18(13-29-9-3-4-10-29)12-21(16)27-24-28-23(31)22(32-2)15-30(24)14-17-7-8-20(26)19(25)11-17/h5-8,11-12,15H,3-4,9-10,13-14H2,1-2H3,(H,27,28,31)
InChIKeyMOHDKJDZLAMURJ-UHFFFAOYSA-N
MW456.95 g/mol
LogP4.74
Rot. Bonds7

About 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one (PubChem CID 134291146) has the molecular formula C24H26ClFN4O2 and a molecular weight of 456.95 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one
PubChem CID134291146
Molecular FormulaC24H26ClFN4O2
Molecular Weight456.95 g/mol
Exact Mass456.17
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(CN3CCCC3)ccc2C)nc1=O
InChIInChI=1S/C24H26ClFN4O2/c1-16-5-6-18(13-29-9-3-4-10-29)12-21(16)27-24-28-23(31)22(32-2)15-30(24)14-17-7-8-20(26)19(25)11-17/h5-8,11-12,15H,3-4,9-10,13-14H2,1-2H3,(H,27,28,31)
InChIKeyMOHDKJDZLAMURJ-UHFFFAOYSA-N
XLogP4.74
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.74
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-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one (CID 134291146) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(CN3CCCC3)ccc2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one?
The InChIKey is MOHDKJDZLAMURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O2/c1-16-5-6-18(13-29-9-3-4-10-29)12-21(16)27-24-28-23(31)22(32-2)15-30(24)14-17-7-8-20(26)19(25)11-17/h5-8,11-12,15H,3-4,9-10,13-14H2,1-2H3,(H,27,28,31).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one has a molecular weight of 456.95 g/mol, XLogP of 4.74, 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-[2-methyl-5-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134291146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).