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

C20H36N5O3+ — CID 2495490

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)C[NH+]1CCCC[C@@H]1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H35N5O3/c1-13(2)10-24(16(26)12-23-9-7-6-8-15(23)5)17-18(21)25(11-14(3)4)20(28)22-19(17)27/h13-15H,6-12,21H2,1-5H3,(H,22,27,28)/p+1/t15-/m0/s1
InChIKeyXRPCTUXYWRBSQC-HNNXBMFYSA-O
MW394.54 g/mol
LogP0.22
Rot. Bonds7

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

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide (PubChem CID 2495490) 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]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
PubChem CID2495490
Molecular FormulaC20H36N5O3+
Molecular Weight394.54 g/mol
Exact Mass394.28
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)C[NH+]1CCCC[C@@H]1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H35N5O3/c1-13(2)10-24(16(26)12-23-9-7-6-8-15(23)5)17-18(21)25(11-14(3)4)20(28)22-19(17)27/h13-15H,6-12,21H2,1-5H3,(H,22,27,28)/p+1/t15-/m0/s1
InChIKeyXRPCTUXYWRBSQC-HNNXBMFYSA-O
XLogP0.22
TPSA105.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 50.22
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]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide (CID 2495490) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide is CC(C)CN(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]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is XRPCTUXYWRBSQC-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H35N5O3/c1-13(2)10-24(16(26)12-23-9-7-6-8-15(23)5)17-18(21)25(11-14(3)4)20(28)22-19(17)27/h13-15H,6-12,21H2,1-5H3,(H,22,27,28)/p+1/t15-/m0/s1.
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 394.54 g/mol, XLogP of 0.22, 7 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]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 2495490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).