2-heptan-3-yl-4,5-dimethylidene-1H-pyrimidin-6-one

C13H20N2O — CID 143002522

IUPAC2-heptan-3-yl-4,5-dimethylidene-1H-pyrimidin-6-one
SMILESC=c1nc(C(CC)CCCC)[nH]c(=O)c1=C
InChIInChI=1S/C13H20N2O/c1-5-7-8-11(6-2)12-14-10(4)9(3)13(16)15-12/h11H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyATSGHNGQZVNJTD-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.27
Rot. Bonds5

About 2-heptan-3-yl-4,5-dimethylidene-1H-pyrimidin-6-one

2-heptan-3-yl-4,5-dimethylidene-1H-pyrimidin-6-one (PubChem CID 143002522) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-heptan-3-yl-4,5-dimethylidene-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-heptan-3-yl-4,5-dimethylidene-1H-pyrimidin-6-one
PubChem CID143002522
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name2-heptan-3-yl-4,5-dimethylidene-1H-pyrimidin-6-one
SMILESC=c1nc(C(CC)CCCC)[nH]c(=O)c1=C
InChIInChI=1S/C13H20N2O/c1-5-7-8-11(6-2)12-14-10(4)9(3)13(16)15-12/h11H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyATSGHNGQZVNJTD-UHFFFAOYSA-N
XLogP1.27
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-heptan-3-yl-3H-benzimidazol-5-amine
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5,6-dichloro-2-heptan-3-yl-1H-imidazo[4,5-b]pyridine
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2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole
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2-[(3R)-heptan-3-yl]-1H-imidazole
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(2-heptan-3-yl-3H-benzimidazol-5-yl)methanamine
CID 79004401
2-heptan-3-yl-6-methoxy-1H-benzimidazole
CID 65019207
2-heptan-3-yl-1H-benzimidazole-4-carbonitrile
CID 113445156
7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-heptan-3-yl-4,5-dimethylidene-1H-pyrimidin-6-one?
The IUPAC name of 2-heptan-3-yl-4,5-dimethylidene-1H-pyrimidin-6-one (CID 143002522) is 2-heptan-3-yl-4,5-dimethylidene-1H-pyrimidin-6-one.
What is the SMILES notation for 2-heptan-3-yl-4,5-dimethylidene-1H-pyrimidin-6-one?
The canonical SMILES for 2-heptan-3-yl-4,5-dimethylidene-1H-pyrimidin-6-one is C=c1nc(C(CC)CCCC)[nH]c(=O)c1=C.
What is the InChIKey of 2-heptan-3-yl-4,5-dimethylidene-1H-pyrimidin-6-one?
The InChIKey is ATSGHNGQZVNJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-5-7-8-11(6-2)12-14-10(4)9(3)13(16)15-12/h11H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-heptan-3-yl-4,5-dimethylidene-1H-pyrimidin-6-one?
2-heptan-3-yl-4,5-dimethylidene-1H-pyrimidin-6-one has a molecular weight of 220.32 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-3-yl-4,5-dimethylidene-1H-pyrimidin-6-one is sourced from PubChem (CID 143002522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).