N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-butylacetamide

C20H36N5O3+ — CID 8550032

IUPACN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-butylacetamide
SMILESCCCCN(C(=O)C[NH+]1CCCCCCC1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H35N5O3/c1-3-5-14-24(16(26)15-23-12-9-7-6-8-10-13-23)17-18(21)25(11-4-2)20(28)22-19(17)27/h3-15,21H2,1-2H3,(H,22,27,28)/p+1
InChIKeyCHJJJDUORYCSGA-UHFFFAOYSA-O
MW394.54 g/mol
LogP0.51
Rot. Bonds8

About N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-butylacetamide

N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-butylacetamide (PubChem CID 8550032) has the molecular formula C20H36N5O3+ and a molecular weight of 394.54 g/mol. Its IUPAC name is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-butylacetamide.

Molecular Properties

Compound NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-butylacetamide
PubChem CID8550032
Molecular FormulaC20H36N5O3+
Molecular Weight394.54 g/mol
Exact Mass394.28
IUPAC NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-butylacetamide
SMILESCCCCN(C(=O)C[NH+]1CCCCCCC1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H35N5O3/c1-3-5-14-24(16(26)15-23-12-9-7-6-8-10-13-23)17-18(21)25(11-4-2)20(28)22-19(17)27/h3-15,21H2,1-2H3,(H,22,27,28)/p+1
InChIKeyCHJJJDUORYCSGA-UHFFFAOYSA-O
XLogP0.51
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 ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-Amino-5-(butylamino)-1-propylpyrimidine-2,4(1H,3H)-dione
CID 2398074
6-amino-5-(dodecylamino)-1H-pyrimidine-2,4-dione
CID 10018296
5,6-Diamino-1-dodecyl-3-methylpyrimidine-2,4-dione
CID 11723787
6-Amino-1-Butyl-5-(Cyclopentylamino)pyrimidine-2,4(1h,3h)-Dione
CID 2363705
6-Amino-1-butyl-5-(propylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2363721
6-Amino-1-butyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2393504
5-amino-6-(dodecylamino)-1H-pyrimidine-2,4-dione
CID 9839694
1-Decyl-5,6-diamino-pyrimidine-2,4-dione
CID 9971024
1-Octyl-5,6-diAm-pyrimidin-2,4-dione
CID 9992492
5,6-diamino-3-dodecyl-1H-pyrimidine-2,4-dione
CID 10086748
5-amino-6-(hexadecylamino)-1H-pyrimidine-2,4-dione
CID 10090341
5,6-Diamino-1-dodecylpyrimidine-2,4-dione
CID 11722943

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-butylacetamide?
The IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-butylacetamide (CID 8550032) is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-butylacetamide.
What is the SMILES notation for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-butylacetamide?
The canonical SMILES for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-butylacetamide is CCCCN(C(=O)C[NH+]1CCCCCCC1)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-butylacetamide?
The InChIKey is CHJJJDUORYCSGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H35N5O3/c1-3-5-14-24(16(26)15-23-12-9-7-6-8-10-13-23)17-18(21)25(11-4-2)20(28)22-19(17)27/h3-15,21H2,1-2H3,(H,22,27,28)/p+1.
What are the key properties of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-butylacetamide?
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-butylacetamide has a molecular weight of 394.54 g/mol, XLogP of 0.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-butylacetamide is sourced from PubChem (CID 8550032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).