N-[6-amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide

C10H15N4O4+ — CID 75094849

IUPACN-[6-amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide
SMILESCC(=O)/N=C1\C(=O)N(C)C(=O)[N+](CC(C)O)=C1N
InChIInChI=1S/C10H14N4O4/c1-5(15)4-14-8(11)7(12-6(2)16)9(17)13(3)10(14)18/h5,11,15H,4H2,1-3H3/p+1/b12-7-
InChIKeyGHCIRCLVMKCAMC-GHXNOFRVSA-O
MW255.25 g/mol
LogP-1.68
Rot. Bonds2

About N-[6-amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide

N-[6-amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide (PubChem CID 75094849) has the molecular formula C10H15N4O4+ and a molecular weight of 255.25 g/mol. Its IUPAC name is N-[6-amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide
PubChem CID75094849
Molecular FormulaC10H15N4O4+
Molecular Weight255.25 g/mol
Exact Mass255.11
IUPAC NameN-[6-amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide
SMILESCC(=O)/N=C1\C(=O)N(C)C(=O)[N+](CC(C)O)=C1N
InChIInChI=1S/C10H14N4O4/c1-5(15)4-14-8(11)7(12-6(2)16)9(17)13(3)10(14)18/h5,11,15H,4H2,1-3H3/p+1/b12-7-
InChIKeyGHCIRCLVMKCAMC-GHXNOFRVSA-O
XLogP-1.68
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-1.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide?
The IUPAC name of N-[6-amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide (CID 75094849) is N-[6-amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide.
What is the SMILES notation for N-[6-amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide?
The canonical SMILES for N-[6-amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide is CC(=O)/N=C1\C(=O)N(C)C(=O)[N+](CC(C)O)=C1N.
What is the InChIKey of N-[6-amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide?
The InChIKey is GHCIRCLVMKCAMC-GHXNOFRVSA-O. The full InChI is InChI=1S/C10H14N4O4/c1-5(15)4-14-8(11)7(12-6(2)16)9(17)13(3)10(14)18/h5,11,15H,4H2,1-3H3/p+1/b12-7-.
What are the key properties of N-[6-amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide?
N-[6-amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide has a molecular weight of 255.25 g/mol, XLogP of -1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide is sourced from PubChem (CID 75094849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).