1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one

C19H21Cl3N6O — CID 77392047

IUPAC1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one
SMILESNc1ncnc(N2CCCC(N3CCC(Nc4cc(Cl)cc(Cl)c4)C3=O)C2)c1Cl
InChIInChI=1S/C19H21Cl3N6O/c20-11-6-12(21)8-13(7-11)26-15-3-5-28(19(15)29)14-2-1-4-27(9-14)18-16(22)17(23)24-10-25-18/h6-8,10,14-15,26H,1-5,9H2,(H2,23,24,25)
InChIKeyRCXGKYPBENRXRC-UHFFFAOYSA-N
MW455.78 g/mol
LogP3.70
Rot. Bonds4

About 1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one

1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one (PubChem CID 77392047) has the molecular formula C19H21Cl3N6O and a molecular weight of 455.78 g/mol. Its IUPAC name is 1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one
PubChem CID77392047
Molecular FormulaC19H21Cl3N6O
Molecular Weight455.78 g/mol
Exact Mass454.08
IUPAC Name1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one
SMILESNc1ncnc(N2CCCC(N3CCC(Nc4cc(Cl)cc(Cl)c4)C3=O)C2)c1Cl
InChIInChI=1S/C19H21Cl3N6O/c20-11-6-12(21)8-13(7-11)26-15-3-5-28(19(15)29)14-2-1-4-27(9-14)18-16(22)17(23)24-10-25-18/h6-8,10,14-15,26H,1-5,9H2,(H2,23,24,25)
InChIKeyRCXGKYPBENRXRC-UHFFFAOYSA-N
XLogP3.70
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.78
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one?
The IUPAC name of 1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one (CID 77392047) is 1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one?
The canonical SMILES for 1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one is Nc1ncnc(N2CCCC(N3CCC(Nc4cc(Cl)cc(Cl)c4)C3=O)C2)c1Cl.
What is the InChIKey of 1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one?
The InChIKey is RCXGKYPBENRXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl3N6O/c20-11-6-12(21)8-13(7-11)26-15-3-5-28(19(15)29)14-2-1-4-27(9-14)18-16(22)17(23)24-10-25-18/h6-8,10,14-15,26H,1-5,9H2,(H2,23,24,25).
What are the key properties of 1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one?
1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one has a molecular weight of 455.78 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one is sourced from PubChem (CID 77392047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).