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

C16H17ClN4O — CID 135108946

IUPAC1-[4-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
SMILESCc1ncc(Cl)c(NCc2ccc(N3CCCC3=O)cc2)n1
InChIInChI=1S/C16H17ClN4O/c1-11-18-10-14(17)16(20-11)19-9-12-4-6-13(7-5-12)21-8-2-3-15(21)22/h4-7,10H,2-3,8-9H2,1H3,(H,18,19,20)
InChIKeyLDHZMJMRDRAXHL-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.18
Rot. Bonds4

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

1-[4-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one (PubChem CID 135108946) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 1-[4-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
PubChem CID135108946
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name1-[4-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
SMILESCc1ncc(Cl)c(NCc2ccc(N3CCCC3=O)cc2)n1
InChIInChI=1S/C16H17ClN4O/c1-11-18-10-14(17)16(20-11)19-9-12-4-6-13(7-5-12)21-8-2-3-15(21)22/h4-7,10H,2-3,8-9H2,1H3,(H,18,19,20)
InChIKeyLDHZMJMRDRAXHL-UHFFFAOYSA-N
XLogP3.18
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 99632936
1-[4-[[(5-acetyl-4-methylpyrimidin-2-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 137344435
5-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]pyridine-2-carbonitrile
CID 133358833
1-[4-[[[4-[ethyl(methyl)amino]pyrimidin-2-yl]amino]methyl]phenyl]pyrrolidin-2-one
CID 134714236
1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one
CID 60697157
2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile
CID 133345411
2-chloro-4-fluoro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 35393983
1-[4-(propylaminomethyl)phenyl]pyrrolidin-2-one
CID 28658925
1-[4-(pyrimidin-5-ylmethylamino)phenyl]pyrrolidin-2-one
CID 62758405
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]formamide
CID 64990546
1-[4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrrolidin-2-one
CID 110914080
1-[4-[[[6-[ethyl(methyl)amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrrolidin-2-one
CID 134707843

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one (CID 135108946) is 1-[4-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one is Cc1ncc(Cl)c(NCc2ccc(N3CCCC3=O)cc2)n1.
What is the InChIKey of 1-[4-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one?
The InChIKey is LDHZMJMRDRAXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-11-18-10-14(17)16(20-11)19-9-12-4-6-13(7-5-12)21-8-2-3-15(21)22/h4-7,10H,2-3,8-9H2,1H3,(H,18,19,20).
What are the key properties of 1-[4-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one?
1-[4-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 316.79 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 135108946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).