N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide

C26H25N3O5S — CID 155812285

IUPACN-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc2oc(=O)cc(CSc3nc(-c4ccccc4)c(C(=O)NC(C)(C)C)c(=O)[nH]3)c2c1
InChIInChI=1S/C26H25N3O5S/c1-26(2,3)29-24(32)21-22(15-8-6-5-7-9-15)27-25(28-23(21)31)35-14-16-12-20(30)34-19-11-10-17(33-4)13-18(16)19/h5-13H,14H2,1-4H3,(H,29,32)(H,27,28,31)
InChIKeyGKFOJWSWIAFBOF-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.37
Rot. Bonds6

About N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide

N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide (PubChem CID 155812285) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide
PubChem CID155812285
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC NameN-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc2oc(=O)cc(CSc3nc(-c4ccccc4)c(C(=O)NC(C)(C)C)c(=O)[nH]3)c2c1
InChIInChI=1S/C26H25N3O5S/c1-26(2,3)29-24(32)21-22(15-8-6-5-7-9-15)27-25(28-23(21)31)35-14-16-12-20(30)34-19-11-10-17(33-4)13-18(16)19/h5-13H,14H2,1-4H3,(H,29,32)(H,27,28,31)
InChIKeyGKFOJWSWIAFBOF-UHFFFAOYSA-N
XLogP4.37
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide (CID 155812285) is N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide is COc1ccc2oc(=O)cc(CSc3nc(-c4ccccc4)c(C(=O)NC(C)(C)C)c(=O)[nH]3)c2c1.
What is the InChIKey of N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide?
The InChIKey is GKFOJWSWIAFBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-26(2,3)29-24(32)21-22(15-8-6-5-7-9-15)27-25(28-23(21)31)35-14-16-12-20(30)34-19-11-10-17(33-4)13-18(16)19/h5-13H,14H2,1-4H3,(H,29,32)(H,27,28,31).
What are the key properties of N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide?
N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 155812285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).