[(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone

C15H23N3O — CID 125137843

IUPAC[(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone
SMILESCC(C)(C)[C@@H]1CCCN(C(=O)c2cncnc2)CC1
InChIInChI=1S/C15H23N3O/c1-15(2,3)13-5-4-7-18(8-6-13)14(19)12-9-16-11-17-10-12/h9-11,13H,4-8H2,1-3H3/t13-/m1/s1
InChIKeyLCTUKQLBFWEGND-CYBMUJFWSA-N
MW261.37 g/mol
LogP2.77
Rot. Bonds1

About [(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone

[(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone (PubChem CID 125137843) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is [(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone
PubChem CID125137843
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name[(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone
SMILESCC(C)(C)[C@@H]1CCCN(C(=O)c2cncnc2)CC1
InChIInChI=1S/C15H23N3O/c1-15(2,3)13-5-4-7-18(8-6-13)14(19)12-9-16-11-17-10-12/h9-11,13H,4-8H2,1-3H3/t13-/m1/s1
InChIKeyLCTUKQLBFWEGND-CYBMUJFWSA-N
XLogP2.77
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 125169236
(4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone
CID 107980470
[(4R)-4-tert-butylazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 125143151
2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid
CID 122055710
(3-bromopiperidin-1-yl)-pyrimidin-5-ylmethanone
CID 102922724
(4-tert-butylazepan-1-yl)-(1-methylimidazol-4-yl)methanone
CID 118771341
5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid
CID 104607642
2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid
CID 116697187
(3-hydroxypyrrolidin-1-yl)-pyrimidin-5-ylmethanone
CID 102922153
(4-hydroxy-3-methylpiperidin-1-yl)-pyrimidin-5-ylmethanone
CID 104956560
(3-hydroxy-4-methylpiperidin-1-yl)-pyrimidin-5-ylmethanone
CID 104630335
1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide
CID 102921864

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone (CID 125137843) is [(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone is CC(C)(C)[C@@H]1CCCN(C(=O)c2cncnc2)CC1.
What is the InChIKey of [(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone?
The InChIKey is LCTUKQLBFWEGND-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H23N3O/c1-15(2,3)13-5-4-7-18(8-6-13)14(19)12-9-16-11-17-10-12/h9-11,13H,4-8H2,1-3H3/t13-/m1/s1.
What are the key properties of [(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone?
[(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone has a molecular weight of 261.37 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 125137843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).