[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-cyclohexyl-methylazanium

C21H38N5O3+ — CID 2507214

IUPAC[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-cyclohexyl-methylazanium
SMILESCC(C)CN(C(=O)C[NH+](C)C1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H37N5O3/c1-14(2)11-25(17(27)13-24(5)16-9-7-6-8-10-16)18-19(22)26(12-15(3)4)21(29)23-20(18)28/h14-16H,6-13,22H2,1-5H3,(H,23,28,29)/p+1
InChIKeyHTOBNKFGDPSGRM-UHFFFAOYSA-O
MW408.57 g/mol
LogP0.61
Rot. Bonds8

About [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-cyclohexyl-methylazanium

[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-cyclohexyl-methylazanium (PubChem CID 2507214) has the molecular formula C21H38N5O3+ and a molecular weight of 408.57 g/mol. Its IUPAC name is [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-cyclohexyl-methylazanium.

Molecular Properties

Compound Name[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-cyclohexyl-methylazanium
PubChem CID2507214
Molecular FormulaC21H38N5O3+
Molecular Weight408.57 g/mol
Exact Mass408.30
IUPAC Name[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-cyclohexyl-methylazanium
SMILESCC(C)CN(C(=O)C[NH+](C)C1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H37N5O3/c1-14(2)11-25(17(27)13-24(5)16-9-7-6-8-10-16)18-19(22)26(12-15(3)4)21(29)23-20(18)28/h14-16H,6-13,22H2,1-5H3,(H,23,28,29)/p+1
InChIKeyHTOBNKFGDPSGRM-UHFFFAOYSA-O
XLogP0.61
TPSA105.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-cyclohexyl-methylazanium?
The IUPAC name of [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-cyclohexyl-methylazanium (CID 2507214) is [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-cyclohexyl-methylazanium.
What is the SMILES notation for [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-cyclohexyl-methylazanium?
The canonical SMILES for [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-cyclohexyl-methylazanium is CC(C)CN(C(=O)C[NH+](C)C1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-cyclohexyl-methylazanium?
The InChIKey is HTOBNKFGDPSGRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H37N5O3/c1-14(2)11-25(17(27)13-24(5)16-9-7-6-8-10-16)18-19(22)26(12-15(3)4)21(29)23-20(18)28/h14-16H,6-13,22H2,1-5H3,(H,23,28,29)/p+1.
What are the key properties of [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-cyclohexyl-methylazanium?
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-cyclohexyl-methylazanium has a molecular weight of 408.57 g/mol, XLogP of 0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-cyclohexyl-methylazanium is sourced from PubChem (CID 2507214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).