(1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

C17H16N4O2 — CID 146044886

IUPAC(1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCc1ncc(C(=O)N2C[C@@H]3C[C@H]2C(=O)N3)c(-c2ccccc2)n1
InChIInChI=1S/C17H16N4O2/c1-10-18-8-13(15(19-10)11-5-3-2-4-6-11)17(23)21-9-12-7-14(21)16(22)20-12/h2-6,8,12,14H,7,9H2,1H3,(H,20,22)/t12-,14-/m0/s1
InChIKeyXWYSPLXGZGETFO-JSGCOSHPSA-N
MW308.34 g/mol
LogP1.16
Rot. Bonds2

About (1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 146044886) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID146044886
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCc1ncc(C(=O)N2C[C@@H]3C[C@H]2C(=O)N3)c(-c2ccccc2)n1
InChIInChI=1S/C17H16N4O2/c1-10-18-8-13(15(19-10)11-5-3-2-4-6-11)17(23)21-9-12-7-14(21)16(22)20-12/h2-6,8,12,14H,7,9H2,1H3,(H,20,22)/t12-,14-/m0/s1
InChIKeyXWYSPLXGZGETFO-JSGCOSHPSA-N
XLogP1.16
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 146044886) is (1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is Cc1ncc(C(=O)N2C[C@@H]3C[C@H]2C(=O)N3)c(-c2ccccc2)n1.
What is the InChIKey of (1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is XWYSPLXGZGETFO-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-10-18-8-13(15(19-10)11-5-3-2-4-6-11)17(23)21-9-12-7-14(21)16(22)20-12/h2-6,8,12,14H,7,9H2,1H3,(H,20,22)/t12-,14-/m0/s1.
What are the key properties of (1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 308.34 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 146044886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).