N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide

C20H36N5O3+ — CID 2655259

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
SMILESCCCCN(C(=O)C[NH+]1CCCC[C@H]1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H35N5O3/c1-5-6-11-24(16(26)13-23-10-8-7-9-15(23)4)17-18(21)25(12-14(2)3)20(28)22-19(17)27/h14-15H,5-13,21H2,1-4H3,(H,22,27,28)/p+1/t15-/m1/s1
InChIKeyVDADOIPEHUXAHC-OAHLLOKOSA-O
MW394.54 g/mol
LogP0.37
Rot. Bonds8

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide (PubChem CID 2655259) has the molecular formula C20H36N5O3+ and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
PubChem CID2655259
Molecular FormulaC20H36N5O3+
Molecular Weight394.54 g/mol
Exact Mass394.28
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
SMILESCCCCN(C(=O)C[NH+]1CCCC[C@H]1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H35N5O3/c1-5-6-11-24(16(26)13-23-10-8-7-9-15(23)4)17-18(21)25(12-14(2)3)20(28)22-19(17)27/h14-15H,5-13,21H2,1-4H3,(H,22,27,28)/p+1/t15-/m1/s1
InChIKeyVDADOIPEHUXAHC-OAHLLOKOSA-O
XLogP0.37
TPSA105.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide (CID 2655259) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide is CCCCN(C(=O)C[NH+]1CCCC[C@H]1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide?
The InChIKey is VDADOIPEHUXAHC-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H35N5O3/c1-5-6-11-24(16(26)13-23-10-8-7-9-15(23)4)17-18(21)25(12-14(2)3)20(28)22-19(17)27/h14-15H,5-13,21H2,1-4H3,(H,22,27,28)/p+1/t15-/m1/s1.
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide has a molecular weight of 394.54 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2655259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).