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

C27H27N3O5S — CID 155814894

IUPACN-tert-butyl-4-(4-methoxyphenyl)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(SCc3cc(=O)oc4ccc(C)cc34)[nH]c(=O)c2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C27H27N3O5S/c1-15-6-11-20-19(12-15)17(13-21(31)35-20)14-36-26-28-23(16-7-9-18(34-5)10-8-16)22(24(32)29-26)25(33)30-27(2,3)4/h6-13H,14H2,1-5H3,(H,30,33)(H,28,29,32)
InChIKeyFXDYGUJVIOIJIK-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.68
Rot. Bonds6

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

N-tert-butyl-4-(4-methoxyphenyl)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 155814894) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-tert-butyl-4-(4-methoxyphenyl)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(4-methoxyphenyl)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID155814894
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC NameN-tert-butyl-4-(4-methoxyphenyl)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(SCc3cc(=O)oc4ccc(C)cc34)[nH]c(=O)c2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C27H27N3O5S/c1-15-6-11-20-19(12-15)17(13-21(31)35-20)14-36-26-28-23(16-7-9-18(34-5)10-8-16)22(24(32)29-26)25(33)30-27(2,3)4/h6-13H,14H2,1-5H3,(H,30,33)(H,28,29,32)
InChIKeyFXDYGUJVIOIJIK-UHFFFAOYSA-N
XLogP4.68
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.68
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-4-(4-methoxyphenyl)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-tert-butyl-4-(4-methoxyphenyl)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 155814894) is N-tert-butyl-4-(4-methoxyphenyl)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(4-methoxyphenyl)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-tert-butyl-4-(4-methoxyphenyl)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carboxamide is COc1ccc(-c2nc(SCc3cc(=O)oc4ccc(C)cc34)[nH]c(=O)c2C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-4-(4-methoxyphenyl)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is FXDYGUJVIOIJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-15-6-11-20-19(12-15)17(13-21(31)35-20)14-36-26-28-23(16-7-9-18(34-5)10-8-16)22(24(32)29-26)25(33)30-27(2,3)4/h6-13H,14H2,1-5H3,(H,30,33)(H,28,29,32).
What are the key properties of N-tert-butyl-4-(4-methoxyphenyl)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carboxamide?
N-tert-butyl-4-(4-methoxyphenyl)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(4-methoxyphenyl)-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 155814894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).