5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide

C12H16N4O3 — CID 71654963

IUPAC5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
SMILESCCCCCCNC(=O)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N4O3/c1-2-3-4-5-6-14-11(18)16-8-9(7-13)10(17)15-12(16)19/h8H,2-6H2,1H3,(H,14,18)(H,15,17,19)
InChIKeyHXOGFPFEQNRKFH-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.55
Rot. Bonds5

About 5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide

5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide (PubChem CID 71654963) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide.

Molecular Properties

Compound Name5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
PubChem CID71654963
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
SMILESCCCCCCNC(=O)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N4O3/c1-2-3-4-5-6-14-11(18)16-8-9(7-13)10(17)15-12(16)19/h8H,2-6H2,1H3,(H,14,18)(H,15,17,19)
InChIKeyHXOGFPFEQNRKFH-UHFFFAOYSA-N
XLogP0.55
TPSA107.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-trifluoromethyl-N-hexyl-2,4-dioxo-pyrimidine-1-carboxamide
CID 71720653
5-ethyl-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
CID 71654884
N-hexyl-5-methyl-2,4-dioxo-pyrimidine-1-carboxamide
CID 71716387
4-(Ethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 12418534
4-[2-(Azepan-1-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 32878162
1-Cyclohexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 239271
1-Hexyl-5-methylpyrimidine-2,4(1H,3H)-dione
CID 23274062
5-Methyl-1-octylpyrimidine-2,4(1H,3H)-dione
CID 23274565
3-cyclohexyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 349883
5-Methyl-1-pentylpyrimidine-2,4(1H,3H)-dione
CID 20076510
a-Putrescinylthymine
CID 129679297
N-hexyl-2,4-dioxo-5-(trifluoromethyl)pyrimidine-1-carboxamide;molecular hydrogen
CID 145675847

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide?
The IUPAC name of 5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide (CID 71654963) is 5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide.
What is the SMILES notation for 5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide?
The canonical SMILES for 5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide is CCCCCCNC(=O)n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide?
The InChIKey is HXOGFPFEQNRKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-2-3-4-5-6-14-11(18)16-8-9(7-13)10(17)15-12(16)19/h8H,2-6H2,1H3,(H,14,18)(H,15,17,19).
What are the key properties of 5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide?
5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide has a molecular weight of 264.28 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-hexyl-2,4-dioxopyrimidine-1-carboxamide is sourced from PubChem (CID 71654963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).