1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one

C16H17ClN4O2 — CID 99632936

IUPAC1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
SMILESCOc1ncc(Cl)c(NCc2cccc(N3CCCC3=O)c2)n1
InChIInChI=1S/C16H17ClN4O2/c1-23-16-19-10-13(17)15(20-16)18-9-11-4-2-5-12(8-11)21-7-3-6-14(21)22/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,18,19,20)
InChIKeyDBIPBLUUMJNZMF-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.88
Rot. Bonds5

About 1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one

1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one (PubChem CID 99632936) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
PubChem CID99632936
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
SMILESCOc1ncc(Cl)c(NCc2cccc(N3CCCC3=O)c2)n1
InChIInChI=1S/C16H17ClN4O2/c1-23-16-19-10-13(17)15(20-16)18-9-11-4-2-5-12(8-11)21-7-3-6-14(21)22/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,18,19,20)
InChIKeyDBIPBLUUMJNZMF-UHFFFAOYSA-N
XLogP2.88
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 135108946
1-[3-[[(6-methyl-2-pyridinyl)amino]methyl]phenyl]pyrrolidin-2-one
CID 133482001
1-[3-[(chloroamino)methyl]phenyl]pyrrolidin-2-one
CID 88577305
1-[3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 120970003
1-[3-(ethylaminomethyl)phenyl]pyrrolidin-2-one
CID 63272633
1-[3-(methoxymethyl)phenyl]pyrrolidin-2-one
CID 58826741
2,5-dichloro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 39667551
N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 39004011
4-methoxy-2,5-dimethyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 94638093
1-[3-[[(5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 126771367
1-[3-(methylaminomethyl)phenyl]piperidin-2-one
CID 63272190
3,6-dichloro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyridine-2-carboxamide
CID 39516427

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one (CID 99632936) is 1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one is COc1ncc(Cl)c(NCc2cccc(N3CCCC3=O)c2)n1.
What is the InChIKey of 1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one?
The InChIKey is DBIPBLUUMJNZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-23-16-19-10-13(17)15(20-16)18-9-11-4-2-5-12(8-11)21-7-3-6-14(21)22/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,18,19,20).
What are the key properties of 1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one?
1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 332.79 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 99632936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).