N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

C24H22N4O5S — CID 5075011

IUPACN,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(Cn2c(=O)n(-c3ccccc3[N+](=O)[O-])c(=O)c3c(C)c(C(=O)N(C)C)sc32)cc1
InChIInChI=1S/C24H22N4O5S/c1-14-9-11-16(12-10-14)13-26-23-19(15(2)20(34-23)22(30)25(3)4)21(29)27(24(26)31)17-7-5-6-8-18(17)28(32)33/h5-12H,13H2,1-4H3
InChIKeySXDYCLAYRIWKRF-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.49
Rot. Bonds5

About N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 5075011) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID5075011
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC NameN,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(Cn2c(=O)n(-c3ccccc3[N+](=O)[O-])c(=O)c3c(C)c(C(=O)N(C)C)sc32)cc1
InChIInChI=1S/C24H22N4O5S/c1-14-9-11-16(12-10-14)13-26-23-19(15(2)20(34-23)22(30)25(3)4)21(29)27(24(26)31)17-7-5-6-8-18(17)28(32)33/h5-12H,13H2,1-4H3
InChIKeySXDYCLAYRIWKRF-UHFFFAOYSA-N
XLogP3.49
TPSA107.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3323784
3-benzyl-N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4232125
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4126541
3-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 3417357
1-benzyl-3-(3-methoxyphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3539420
3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5194133
3-(3,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3676337
3-benzyl-1-[(2-fluorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5075007
3-(4-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 5052647
N,N-diethyl-5-methyl-1-[(4-methylphenyl)methyl]-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 5067840
3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5194131
3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 2134878

Frequently Asked Questions

What is the IUPAC name of N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (CID 5075011) is N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(Cn2c(=O)n(-c3ccccc3[N+](=O)[O-])c(=O)c3c(C)c(C(=O)N(C)C)sc32)cc1.
What is the InChIKey of N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SXDYCLAYRIWKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-14-9-11-16(12-10-14)13-26-23-19(15(2)20(34-23)22(30)25(3)4)21(29)27(24(26)31)17-7-5-6-8-18(17)28(32)33/h5-12H,13H2,1-4H3.
What are the key properties of N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 5075011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).