1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C18H22ClN5O — CID 90189569

IUPAC1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1ccc(Cl)cc1-c1cc(NCCCN2CCCC2=O)nc(N)n1
InChIInChI=1S/C18H22ClN5O/c1-12-5-6-13(19)10-14(12)15-11-16(23-18(20)22-15)21-7-3-9-24-8-2-4-17(24)25/h5-6,10-11H,2-4,7-9H2,1H3,(H3,20,21,22,23)
InChIKeyRJAPIFUJUHCABE-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.11
Rot. Bonds6

About 1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 90189569) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID90189569
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1ccc(Cl)cc1-c1cc(NCCCN2CCCC2=O)nc(N)n1
InChIInChI=1S/C18H22ClN5O/c1-12-5-6-13(19)10-14(12)15-11-16(23-18(20)22-15)21-7-3-9-24-8-2-4-17(24)25/h5-6,10-11H,2-4,7-9H2,1H3,(H3,20,21,22,23)
InChIKeyRJAPIFUJUHCABE-UHFFFAOYSA-N
XLogP3.11
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 90189569) is 1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is Cc1ccc(Cl)cc1-c1cc(NCCCN2CCCC2=O)nc(N)n1.
What is the InChIKey of 1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is RJAPIFUJUHCABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-12-5-6-13(19)10-14(12)15-11-16(23-18(20)22-15)21-7-3-9-24-8-2-4-17(24)25/h5-6,10-11H,2-4,7-9H2,1H3,(H3,20,21,22,23).
What are the key properties of 1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 359.86 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 90189569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).