6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide

C19H24N4O3S — CID 109351895

IUPAC6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
SMILESCN(c1cc(C(=O)NCCCc2ccccc2)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O3S/c1-23(16-9-11-27(25,26)13-16)18-12-17(21-14-22-18)19(24)20-10-5-8-15-6-3-2-4-7-15/h2-4,6-7,12,14,16H,5,8-11,13H2,1H3,(H,20,24)
InChIKeyLEEJMEMIQQTNKK-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.46
Rot. Bonds7

About 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide

6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide (PubChem CID 109351895) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
PubChem CID109351895
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
SMILESCN(c1cc(C(=O)NCCCc2ccccc2)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O3S/c1-23(16-9-11-27(25,26)13-16)18-12-17(21-14-22-18)19(24)20-10-5-8-15-6-3-2-4-7-15/h2-4,6-7,12,14,16H,5,8-11,13H2,1H3,(H,20,24)
InChIKeyLEEJMEMIQQTNKK-UHFFFAOYSA-N
XLogP1.46
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide (CID 109351895) is 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide is CN(c1cc(C(=O)NCCCc2ccccc2)ncn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The InChIKey is LEEJMEMIQQTNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-23(16-9-11-27(25,26)13-16)18-12-17(21-14-22-18)19(24)20-10-5-8-15-6-3-2-4-7-15/h2-4,6-7,12,14,16H,5,8-11,13H2,1H3,(H,20,24).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109351895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).