methyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate

C21H29N5O5 — CID 30748038

IUPACmethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(C(=O)OC)cn2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O5/c1-5-6-10-26-17(22)16(18(27)24-21(26)30)25(11-9-13(2)3)19(28)15-8-7-14(12-23-15)20(29)31-4/h7-8,12-13H,5-6,9-11,22H2,1-4H3,(H,24,27,30)
InChIKeySYNVNJTZTOFGJC-UHFFFAOYSA-N
MW431.49 g/mol
LogP1.79
Rot. Bonds9

About methyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate

methyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate (PubChem CID 30748038) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate
PubChem CID30748038
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Namemethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(C(=O)OC)cn2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O5/c1-5-6-10-26-17(22)16(18(27)24-21(26)30)25(11-9-13(2)3)19(28)15-8-7-14(12-23-15)20(29)31-4/h7-8,12-13H,5-6,9-11,22H2,1-4H3,(H,24,27,30)
InChIKeySYNVNJTZTOFGJC-UHFFFAOYSA-N
XLogP1.79
TPSA140.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-4-(phenoxymethyl)benzamide
CID 55338202
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methoxy-N-(3-methylbutyl)benzamide
CID 26185350
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-5-methyl-N-(3-methylbutyl)thiophene-2-carboxamide
CID 26185355
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4,6-dichloro-N-(3-methylbutyl)pyridine-2-carboxamide
CID 75448043
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(diethylsulfamoyl)-N-(3-methylbutyl)benzamide
CID 16550078
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-6-methylpyridine-3-carboxamide
CID 30289922
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-5-bromo-N-(3-methylbutyl)furan-2-carboxamide
CID 26185385
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 26185400
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,4-dichloro-N-(3-methylbutyl)benzamide
CID 26185365
ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate
CID 55600789
methyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethoxy]benzoate
CID 9019525
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpyrazine-2-carboxamide
CID 26185693

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate (CID 30748038) is methyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate is CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(C(=O)OC)cn2)c(=O)[nH]c1=O.
What is the InChIKey of methyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate?
The InChIKey is SYNVNJTZTOFGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-5-6-10-26-17(22)16(18(27)24-21(26)30)25(11-9-13(2)3)19(28)15-8-7-14(12-23-15)20(29)31-4/h7-8,12-13H,5-6,9-11,22H2,1-4H3,(H,24,27,30).
What are the key properties of methyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate?
methyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 30748038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).