1-[[4-[2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]phenyl]phenyl]methyl]pyrrolidin-2-one

C22H22ClN5O — CID 51113304

IUPAC1-[[4-[2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]phenyl]phenyl]methyl]pyrrolidin-2-one
SMILESNc1nc(Cl)cc(NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)n1
InChIInChI=1S/C22H22ClN5O/c23-19-12-20(27-22(24)26-19)25-13-17-4-1-2-5-18(17)16-9-7-15(8-10-16)14-28-11-3-6-21(28)29/h1-2,4-5,7-10,12H,3,6,11,13-14H2,(H3,24,25,26,27)
InChIKeyIUOIGSXCAXOISE-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.11
Rot. Bonds6

About 1-[[4-[2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]phenyl]phenyl]methyl]pyrrolidin-2-one

1-[[4-[2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]phenyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 51113304) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 1-[[4-[2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]phenyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]phenyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID51113304
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name1-[[4-[2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]phenyl]phenyl]methyl]pyrrolidin-2-one
SMILESNc1nc(Cl)cc(NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)n1
InChIInChI=1S/C22H22ClN5O/c23-19-12-20(27-22(24)26-19)25-13-17-4-1-2-5-18(17)16-9-7-15(8-10-16)14-28-11-3-6-21(28)29/h1-2,4-5,7-10,12H,3,6,11,13-14H2,(H3,24,25,26,27)
InChIKeyIUOIGSXCAXOISE-UHFFFAOYSA-N
XLogP4.11
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]phenyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-[2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]phenyl]phenyl]methyl]pyrrolidin-2-one (CID 51113304) is 1-[[4-[2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]phenyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]phenyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]phenyl]phenyl]methyl]pyrrolidin-2-one is Nc1nc(Cl)cc(NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)n1.
What is the InChIKey of 1-[[4-[2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]phenyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is IUOIGSXCAXOISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c23-19-12-20(27-22(24)26-19)25-13-17-4-1-2-5-18(17)16-9-7-15(8-10-16)14-28-11-3-6-21(28)29/h1-2,4-5,7-10,12H,3,6,11,13-14H2,(H3,24,25,26,27).
What are the key properties of 1-[[4-[2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]phenyl]phenyl]methyl]pyrrolidin-2-one?
1-[[4-[2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]phenyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 407.91 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]phenyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 51113304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).