2-ethyl-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one

C16H25N3O — CID 136975923

IUPAC2-ethyl-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one
SMILESCCc1nc(NC2C3(C)CCC(C3)C2(C)C)cc(=O)[nH]1
InChIInChI=1S/C16H25N3O/c1-5-11-17-12(8-13(20)18-11)19-14-15(2,3)10-6-7-16(14,4)9-10/h8,10,14H,5-7,9H2,1-4H3,(H2,17,18,19,20)
InChIKeyAKXZQXFAIWPSEP-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.96
Rot. Bonds3

About 2-ethyl-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one

2-ethyl-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one (PubChem CID 136975923) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-ethyl-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one
PubChem CID136975923
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-ethyl-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one
SMILESCCc1nc(NC2C3(C)CCC(C3)C2(C)C)cc(=O)[nH]1
InChIInChI=1S/C16H25N3O/c1-5-11-17-12(8-13(20)18-11)19-14-15(2,3)10-6-7-16(14,4)9-10/h8,10,14H,5-7,9H2,1-4H3,(H2,17,18,19,20)
InChIKeyAKXZQXFAIWPSEP-UHFFFAOYSA-N
XLogP2.96
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one (CID 136975923) is 2-ethyl-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one is CCc1nc(NC2C3(C)CCC(C3)C2(C)C)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one?
The InChIKey is AKXZQXFAIWPSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-5-11-17-12(8-13(20)18-11)19-14-15(2,3)10-6-7-16(14,4)9-10/h8,10,14H,5-7,9H2,1-4H3,(H2,17,18,19,20).
What are the key properties of 2-ethyl-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one?
2-ethyl-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one has a molecular weight of 275.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).