N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide

C21H31N5O4S — CID 24980463

IUPACN-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H31N5O4S/c1-12(2)9-25(15(27)11-24(6)20(29)17-14(5)7-8-31-17)16-18(22)26(10-13(3)4)21(30)23-19(16)28/h7-8,12-13H,9-11,22H2,1-6H3,(H,23,28,30)
InChIKeyQIRURFXNJPVAQK-UHFFFAOYSA-N
MW449.58 g/mol
LogP1.91
Rot. Bonds8

About N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide

N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide (PubChem CID 24980463) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
PubChem CID24980463
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC NameN-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H31N5O4S/c1-12(2)9-25(15(27)11-24(6)20(29)17-14(5)7-8-31-17)16-18(22)26(10-13(3)4)21(30)23-19(16)28/h7-8,12-13H,9-11,22H2,1-6H3,(H,23,28,30)
InChIKeyQIRURFXNJPVAQK-UHFFFAOYSA-N
XLogP1.91
TPSA121.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide?
The IUPAC name of N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide (CID 24980463) is N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide is Cc1ccsc1C(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide?
The InChIKey is QIRURFXNJPVAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-12(2)9-25(15(27)11-24(6)20(29)17-14(5)7-8-31-17)16-18(22)26(10-13(3)4)21(30)23-19(16)28/h7-8,12-13H,9-11,22H2,1-6H3,(H,23,28,30).
What are the key properties of N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide?
N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 24980463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).