2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

C19H24N4O2 — CID 136816760

IUPAC2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(N[C@@H]3[C@@H]4CCO[C@@H]4C3(C)C)nc2)n1
InChIInChI=1S/C19H24N4O2/c1-4-12-9-15(24)23-18(21-12)11-5-6-14(20-10-11)22-16-13-7-8-25-17(13)19(16,2)3/h5-6,9-10,13,16-17H,4,7-8H2,1-3H3,(H,20,22)(H,21,23,24)/t13-,16+,17-/m0/s1
InChIKeyNLTCPPQIQFGNKB-XKQJLSEDSA-N
MW340.43 g/mol
LogP2.62
Rot. Bonds4

About 2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 136816760) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID136816760
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(N[C@@H]3[C@@H]4CCO[C@@H]4C3(C)C)nc2)n1
InChIInChI=1S/C19H24N4O2/c1-4-12-9-15(24)23-18(21-12)11-5-6-14(20-10-11)22-16-13-7-8-25-17(13)19(16,2)3/h5-6,9-10,13,16-17H,4,7-8H2,1-3H3,(H,20,22)(H,21,23,24)/t13-,16+,17-/m0/s1
InChIKeyNLTCPPQIQFGNKB-XKQJLSEDSA-N
XLogP2.62
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (CID 136816760) is 2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-c2ccc(N[C@@H]3[C@@H]4CCO[C@@H]4C3(C)C)nc2)n1.
What is the InChIKey of 2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is NLTCPPQIQFGNKB-XKQJLSEDSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-4-12-9-15(24)23-18(21-12)11-5-6-14(20-10-11)22-16-13-7-8-25-17(13)19(16,2)3/h5-6,9-10,13,16-17H,4,7-8H2,1-3H3,(H,20,22)(H,21,23,24)/t13-,16+,17-/m0/s1.
What are the key properties of 2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 340.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136816760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).