1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one

C21H19ClFN3O2 — CID 147999527

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(N[C@@H]2CCc3ccccc32)nc1=O
InChIInChI=1S/C21H19ClFN3O2/c1-28-19-12-26(11-13-6-8-17(23)16(22)10-13)21(25-20(19)27)24-18-9-7-14-4-2-3-5-15(14)18/h2-6,8,10,12,18H,7,9,11H2,1H3,(H,24,25,27)/t18-/m1/s1
InChIKeyIWQZCRJDEVHZJY-GOSISDBHSA-N
MW399.85 g/mol
LogP4.19
Rot. Bonds5

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one (PubChem CID 147999527) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one
PubChem CID147999527
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(N[C@@H]2CCc3ccccc32)nc1=O
InChIInChI=1S/C21H19ClFN3O2/c1-28-19-12-26(11-13-6-8-17(23)16(22)10-13)21(25-20(19)27)24-18-9-7-14-4-2-3-5-15(14)18/h2-6,8,10,12,18H,7,9,11H2,1H3,(H,24,25,27)/t18-/m1/s1
InChIKeyIWQZCRJDEVHZJY-GOSISDBHSA-N
XLogP4.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one (CID 147999527) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(N[C@@H]2CCc3ccccc32)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one?
The InChIKey is IWQZCRJDEVHZJY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-28-19-12-26(11-13-6-8-17(23)16(22)10-13)21(25-20(19)27)24-18-9-7-14-4-2-3-5-15(14)18/h2-6,8,10,12,18H,7,9,11H2,1H3,(H,24,25,27)/t18-/m1/s1.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one has a molecular weight of 399.85 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 147999527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).