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

C27H27N3O6S — CID 155814789

IUPACN-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(SCc3cc(=O)oc4ccc(OC)cc34)[nH]c(=O)c2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C27H27N3O6S/c1-27(2,3)30-25(33)22-23(15-6-8-17(34-4)9-7-15)28-26(29-24(22)32)37-14-16-12-21(31)36-20-11-10-18(35-5)13-19(16)20/h6-13H,14H2,1-5H3,(H,30,33)(H,28,29,32)
InChIKeyHHXVUPDZWHZAHG-UHFFFAOYSA-N
MW521.60 g/mol
LogP4.38
Rot. Bonds7

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

N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 155814789) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID155814789
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC NameN-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(SCc3cc(=O)oc4ccc(OC)cc34)[nH]c(=O)c2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C27H27N3O6S/c1-27(2,3)30-25(33)22-23(15-6-8-17(34-4)9-7-15)28-26(29-24(22)32)37-14-16-12-21(31)36-20-11-10-18(35-5)13-19(16)20/h6-13H,14H2,1-5H3,(H,30,33)(H,28,29,32)
InChIKeyHHXVUPDZWHZAHG-UHFFFAOYSA-N
XLogP4.38
TPSA123.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxamide (CID 155814789) is N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxamide is COc1ccc(-c2nc(SCc3cc(=O)oc4ccc(OC)cc34)[nH]c(=O)c2C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is HHXVUPDZWHZAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-27(2,3)30-25(33)22-23(15-6-8-17(34-4)9-7-15)28-26(29-24(22)32)37-14-16-12-21(31)36-20-11-10-18(35-5)13-19(16)20/h6-13H,14H2,1-5H3,(H,30,33)(H,28,29,32).
What are the key properties of N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 155814789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).