1-heptan-2-yl-2,4-dioxopyrimidine-5-carbonitrile

C12H17N3O2 — CID 79876442

IUPAC1-heptan-2-yl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCCCCC(C)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O2/c1-3-4-5-6-9(2)15-8-10(7-13)11(16)14-12(15)17/h8-9H,3-6H2,1-2H3,(H,14,16,17)
InChIKeyWNPNUXBBFUCMNN-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.55
Rot. Bonds5

About 1-heptan-2-yl-2,4-dioxopyrimidine-5-carbonitrile

1-heptan-2-yl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79876442) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-heptan-2-yl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-heptan-2-yl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79876442
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-heptan-2-yl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCCCCC(C)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O2/c1-3-4-5-6-9(2)15-8-10(7-13)11(16)14-12(15)17/h8-9H,3-6H2,1-2H3,(H,14,16,17)
InChIKeyWNPNUXBBFUCMNN-UHFFFAOYSA-N
XLogP1.55
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-N-hexyl-2,4-dioxo-pyrimidine-1-carboxamide
CID 71654963
N-hexyl-5-methyl-2,4-dioxo-pyrimidine-1-carboxamide
CID 71716387
2,4(1H,3H)-Pyrimidinedione, 1-cyclopentyl-5-methyl-
CID 11557449
1-Cyclohexylthymine
CID 96032
1-Cyclohexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 239271
1-Isopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 2779165
3-cyclohexyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 349883
5-Methyl-1-pentylpyrimidine-2,4(1H,3H)-dione
CID 20076510
1-Hexyl-5-methylpyrimidine-2,4(1H,3H)-dione
CID 23274062
5-Methyl-1-octylpyrimidine-2,4(1H,3H)-dione
CID 23274565
Dodecylthymine
CID 65576011
1-(4-Cyanobutyl)thymine
CID 10560254

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-heptan-2-yl-2,4-dioxopyrimidine-5-carbonitrile (CID 79876442) is 1-heptan-2-yl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-heptan-2-yl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-heptan-2-yl-2,4-dioxopyrimidine-5-carbonitrile is CCCCCC(C)n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-heptan-2-yl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is WNPNUXBBFUCMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-4-5-6-9(2)15-8-10(7-13)11(16)14-12(15)17/h8-9H,3-6H2,1-2H3,(H,14,16,17).
What are the key properties of 1-heptan-2-yl-2,4-dioxopyrimidine-5-carbonitrile?
1-heptan-2-yl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 235.29 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79876442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).