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

C15H23N4O3+ — CID 75094848

IUPACN-[6-amino-1-(cyclohexylmethyl)-3-ethyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide
SMILESCCN1C(=O)/C(=N\C(C)=O)C(N)=[N+](CC2CCCCC2)C1=O
InChIInChI=1S/C15H22N4O3/c1-3-18-14(21)12(17-10(2)20)13(16)19(15(18)22)9-11-7-5-4-6-8-11/h11,16H,3-9H2,1-2H3/p+1/b17-12-
InChIKeyUCEAIXGIGJWFHI-ATVHPVEESA-O
MW307.37 g/mol
LogP0.91
Rot. Bonds3

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

N-[6-amino-1-(cyclohexylmethyl)-3-ethyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide (PubChem CID 75094848) has the molecular formula C15H23N4O3+ and a molecular weight of 307.37 g/mol. Its IUPAC name is N-[6-amino-1-(cyclohexylmethyl)-3-ethyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(cyclohexylmethyl)-3-ethyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide
PubChem CID75094848
Molecular FormulaC15H23N4O3+
Molecular Weight307.37 g/mol
Exact Mass307.18
IUPAC NameN-[6-amino-1-(cyclohexylmethyl)-3-ethyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide
SMILESCCN1C(=O)/C(=N\C(C)=O)C(N)=[N+](CC2CCCCC2)C1=O
InChIInChI=1S/C15H22N4O3/c1-3-18-14(21)12(17-10(2)20)13(16)19(15(18)22)9-11-7-5-4-6-8-11/h11,16H,3-9H2,1-2H3/p+1/b17-12-
InChIKeyUCEAIXGIGJWFHI-ATVHPVEESA-O
XLogP0.91
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-6-(2-methylcyclohexyl)-5,7-dihydro-4aH-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 145922378
N-[6-Amino-3-methyl-1-(2-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]acetamide
CID 75094852
(1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea
CID 76844953
1-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(cyclohexylmethyl)thiourea
CID 133660954

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(cyclohexylmethyl)-3-ethyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide?
The IUPAC name of N-[6-amino-1-(cyclohexylmethyl)-3-ethyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide (CID 75094848) is N-[6-amino-1-(cyclohexylmethyl)-3-ethyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide.
What is the SMILES notation for N-[6-amino-1-(cyclohexylmethyl)-3-ethyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide?
The canonical SMILES for N-[6-amino-1-(cyclohexylmethyl)-3-ethyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide is CCN1C(=O)/C(=N\C(C)=O)C(N)=[N+](CC2CCCCC2)C1=O.
What is the InChIKey of N-[6-amino-1-(cyclohexylmethyl)-3-ethyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide?
The InChIKey is UCEAIXGIGJWFHI-ATVHPVEESA-O. The full InChI is InChI=1S/C15H22N4O3/c1-3-18-14(21)12(17-10(2)20)13(16)19(15(18)22)9-11-7-5-4-6-8-11/h11,16H,3-9H2,1-2H3/p+1/b17-12-.
What are the key properties of N-[6-amino-1-(cyclohexylmethyl)-3-ethyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide?
N-[6-amino-1-(cyclohexylmethyl)-3-ethyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide has a molecular weight of 307.37 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(cyclohexylmethyl)-3-ethyl-2,4-dioxopyrimidin-1-ium-5-ylidene]acetamide is sourced from PubChem (CID 75094848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).