N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide

C20H30N4O4S — CID 9441723

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide
SMILESCCc1sc(C(=O)N(CCCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C20H30N4O4S/c1-6-14-13(4)10-15(29-14)19(26)23(8-7-9-28-5)16-17(21)24(11-12(2)3)20(27)22-18(16)25/h10,12H,6-9,11,21H2,1-5H3,(H,22,25,27)
InChIKeyFYJVMDHFMDHOQQ-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.39
Rot. Bonds9

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide (PubChem CID 9441723) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide
PubChem CID9441723
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide
SMILESCCc1sc(C(=O)N(CCCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C20H30N4O4S/c1-6-14-13(4)10-15(29-14)19(26)23(8-7-9-28-5)16-17(21)24(11-12(2)3)20(27)22-18(16)25/h10,12H,6-9,11,21H2,1-5H3,(H,22,25,27)
InChIKeyFYJVMDHFMDHOQQ-UHFFFAOYSA-N
XLogP2.39
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide (CID 9441723) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide is CCc1sc(C(=O)N(CCCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1C.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide?
The InChIKey is FYJVMDHFMDHOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-6-14-13(4)10-15(29-14)19(26)23(8-7-9-28-5)16-17(21)24(11-12(2)3)20(27)22-18(16)25/h10,12H,6-9,11,21H2,1-5H3,(H,22,25,27).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 9441723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).