1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C26H40Cl2N10O2 — CID 21081039

IUPAC1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCN(C)c1cnc(Cl)nc1NCCCN1CCCC1=O.CN(C)c1cnc(Cl)nc1NCCCN1CCCC1=O
InChIInChI=1S/2C13H20ClN5O/c2*1-18(2)10-9-16-13(14)17-12(10)15-6-4-8-19-7-3-5-11(19)20/h2*9H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyOBJCDWCNUDHRMH-UHFFFAOYSA-N
MW595.58 g/mol
LogP3.24
Rot. Bonds12

About 1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 21081039) has the molecular formula C26H40Cl2N10O2 and a molecular weight of 595.58 g/mol. Its IUPAC name is 1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID21081039
Molecular FormulaC26H40Cl2N10O2
Molecular Weight595.58 g/mol
Exact Mass594.27
IUPAC Name1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCN(C)c1cnc(Cl)nc1NCCCN1CCCC1=O.CN(C)c1cnc(Cl)nc1NCCCN1CCCC1=O
InChIInChI=1S/2C13H20ClN5O/c2*1-18(2)10-9-16-13(14)17-12(10)15-6-4-8-19-7-3-5-11(19)20/h2*9H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyOBJCDWCNUDHRMH-UHFFFAOYSA-N
XLogP3.24
TPSA122.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.58
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one
CID 155269816
1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
CID 166204581
1-[3-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 154075459
1-[2-[2-chloro-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117082328
1-[3-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117083786
1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-methylimidazolidin-2-one
CID 59225241
1-[3-(dimethylsulfamoylamino)propyl]-2-oxopyrrolidine
CID 51077674
1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 21080354
1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
CID 155269866
5-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-1-sulfonamide
CID 10287154
1-[3-[[6-methyl-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117080518
1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one
CID 133466869

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 21081039) is 1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CN(C)c1cnc(Cl)nc1NCCCN1CCCC1=O.CN(C)c1cnc(Cl)nc1NCCCN1CCCC1=O.
What is the InChIKey of 1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is OBJCDWCNUDHRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20ClN5O/c2*1-18(2)10-9-16-13(14)17-12(10)15-6-4-8-19-7-3-5-11(19)20/h2*9H,3-8H2,1-2H3,(H,15,16,17).
What are the key properties of 1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 595.58 g/mol, XLogP of 3.24, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 21081039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).